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ACROSORGANICS-ZINC00155656

MMsINC code: MMs00005198

Type: Ionized
Formula: C₉H₆NO₂-

SMILES:

O=C([O-])c1cc2c([nH]cc2)cc1

InChI:

InChI=1/C9H7NO2/c11-9(12)7-1-2-8-6(5-7)3-4-10-8/h1-5,10H,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2824 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.152 g/mol	logS: -1.90463	SlogP: 0.5314	Reactive groups: 0

Topological Properties
Globularity: 1.31846e-08	Sterimol/B1: 2.09717	Sterimol/B2: 2.09768	Sterimol/B3: 2.97992
Sterimol/B4: 5.14905	Sterimol/L: 11.3345

Surface and Volume Properties
Accessible surface: 329.847	Positive charged surface: 142.218	Negative charged surface: 181.817	Volume: 147
Hydrophobic surface: 187.251	Hydrophilic surface: 142.596

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00005197
ACROSORGANICS-ZINC00155656