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ENAMINE-ZINC04218789

MMsINC code: MMs01535816

Type: Tautomer
Formula: C₉H₇O₃-

SMILES:

O=C(C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C9H8O3/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5H,1H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2941 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 163.152 g/mol	logS: -2.42	SlogP: -0.07238	Reactive groups: 0

Topological Properties
Globularity: 0.0258506	Sterimol/B1: 2.52913	Sterimol/B2: 2.79604	Sterimol/B3: 3.38096
Sterimol/B4: 4.19501	Sterimol/L: 11.5621

Surface and Volume Properties
Accessible surface: 343.785	Positive charged surface: 156.655	Negative charged surface: 187.13	Volume: 151.125
Hydrophobic surface: 215.388	Hydrophilic surface: 128.397

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01535815
ENAMINE-ZINC04218789