Molecule Diagnostics

Automated Report Card generated from http://mpds.osdd.net/
Date:
Taxonomy
 
MPDS Uid
: MPDS10000001
Source
: DB00014
Molecular Formula
: C59H84N18O14
Canonical SMILES
: CC(C)C[C@H](NC(=O)[C@@H](COC(C)(C)C)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=CC=CC=C12)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NNC(N)=O
Mol. Refractivity
: 325.84
Structural Properties
Molecular Weight
: 1269.41
Rotatable Bonds
: 33
Chiral Centres
: 888
Polar/Hetero Groups
: 888
HBD
: 17
HBA
: 18
Acid Groups
: 0
Basic Groups
: 3
Physicochemical Properties
logP
: -5.20
logS
: -4.70
BCS class
: III
TPSA
: 495.89
Melting Point
:
BCCS class
: IXIX
Synthetic Feasibility
: 88.88%
Ligand Efficiency
: 88.88
Active Metabolite
: xyz
Toxicity
Skin Sensitization
Genotoxic
Carcinogenic
Mutagenic
Remarks
The molecule is
DRUG-LIKE
An OSDD Project




Taxonomy
 
MPDS Uid
: MPDS10000002
Source
: DB00035
Molecular Formula
: C46H64N14O12S2
Canonical SMILES
: NC(=O)CC[C@@H]1NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(N)=O
Mol. Refractivity
: 279.78
Structural Properties
Molecular Weight
: 1069.22
Rotatable Bonds
: 19
Chiral Centres
: 888
Polar/Hetero Groups
: 888
HBD
: 14
HBA
: 15
Acid Groups
: 0
Basic Groups
: 3
Physicochemical Properties
logP
: -6.10
logS
: -4.00
BCS class
: IV
TPSA
: 435.41
Melting Point
:
BCCS class
: IXIX
Synthetic Feasibility
: 88.88%
Ligand Efficiency
: 88.88
Active Metabolite
: xyz
Toxicity
Skin Sensitization
Genotoxic
Carcinogenic
Mutagenic
Remarks
The molecule is
DRUG-LIKE
An OSDD Project




Taxonomy
 
MPDS Uid
: MPDS10000003
Source
: DB00050
Molecular Formula
: C70H92ClN17O14
Canonical SMILES
: CC(C)C[C@H](NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@@H](CC1=CN=CC=C1)NC(=O)[C@@H](CC1=CC=C(Cl)C=C1)NC(=O)[C@@H](CC1=CC2=CC=CC=C2C=C1)NC(C)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
Mol. Refractivity
: 384.16
Structural Properties
Molecular Weight
: 1431.04
Rotatable Bonds
: 38
Chiral Centres
: 888
Polar/Hetero Groups
: 888
HBD
: 17
HBA
: 18
Acid Groups
: 0
Basic Groups
: 3
Physicochemical Properties
logP
: -1.70
logS
: -5.30
BCS class
: IV
TPSA
: 495.67
Melting Point
:
BCCS class
: IXIX
Synthetic Feasibility
: 88.88%
Ligand Efficiency
: 88.88
Active Metabolite
: xyz
Toxicity
Skin Sensitization
Genotoxic
Carcinogenic
Mutagenic
Remarks
The molecule is
DRUG-LIKE
An OSDD Project




Taxonomy
 
MPDS Uid
: MPDS10000004
Source
: DB00091
Molecular Formula
: C62H111N11O12
Canonical SMILES
: CCC1NC(=O)C(C(O)C(C)C\C=C\C)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C
Mol. Refractivity
: 327.14
Structural Properties
Molecular Weight
: 1202.61
Rotatable Bonds
: 15
Chiral Centres
: 888
Polar/Hetero Groups
: 888
HBD
: 5
HBA
: 12
Acid Groups
: 0
Basic Groups
: 0
Physicochemical Properties
logP
: 3.64
logS
: -5.10
BCS class
: II
TPSA
: 278.80
Melting Point
:
BCCS class
: IXIX
Synthetic Feasibility
: 88.88%
Ligand Efficiency
: 88.88
Active Metabolite
: xyz
Toxicity
Skin Sensitization
Genotoxic
Carcinogenic
Mutagenic
Remarks
The molecule is
DRUG-LIKE
An OSDD Project




Taxonomy
 
MPDS Uid
: MPDS10000005
Source
: DB00104
Molecular Formula
: C49H66N10O10S2
Canonical SMILES
: C[C@@H](O)[C@@H](CO)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](N)CC2=CC=CC=C2)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@H](CC2=CNC3=C2C=CC=C3)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)O)C(=O)N1
Mol. Refractivity
: 269.77
Structural Properties
Molecular Weight
: 1019.24
Rotatable Bonds
: 17
Chiral Centres
: 888
Polar/Hetero Groups
: 888
HBD
: 13
HBA
: 12
Acid Groups
: 0
Basic Groups
: 2
Physicochemical Properties
logP
: -1.40
logS
: -4.90
BCS class
: II
TPSA
: 332.22
Melting Point
:
BCCS class
: IXIX
Synthetic Feasibility
: 88.88%
Ligand Efficiency
: 88.88
Active Metabolite
: xyz
Toxicity
Skin Sensitization
Genotoxic
Carcinogenic
Mutagenic
Remarks
The molecule is
DRUG-LIKE
An OSDD Project