MMsINC Database Search


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MMsINC code: MMs00000382

Type: Ionized
Formula: C₉H₅ClNO₂-

SMILES:

Clc1c2cc([nH]c2ccc1)C(=O)[O-]

InChI:

InChI=1/C9H6ClNO2/c10-6-2-1-3-7-5(6)4-8(11-7)9(12)13/h1-4,11H,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9527 kcal/mol

Physical Properties
Molecular Weight: 194.597 g/mol	logS: -2.79184	SlogP: 1.1848	Reactive groups: 0

Topological Properties
Globularity: 1.74609e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09772	Sterimol/B3: 3.23285
Sterimol/B4: 5.89247	Sterimol/L: 10.9463

Surface and Volume Properties
Accessible surface: 351.623	Positive charged surface: 127.1	Negative charged surface: 218.712	Volume: 160.375
Hydrophobic surface: 234.127	Hydrophilic surface: 117.496

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

search links for this molecule:

Parent related molecule:

MMs00000381
ACDBLOCKS-ZINC01683100