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PUBCHEM-ZINC00396083

MMsINC code: MMs02673349

Type: Neutral
Formula: C₇H₆ClNO₂

SMILES:

Clc1c(cccc1N)C(O)=O

InChI:

InChI=1/C7H6ClNO2/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3H,9H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6609 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 171.583 g/mol	logS: -1.80945	SlogP: 1.6204	Reactive groups: 0

Topological Properties
Globularity: 1.74988e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09884	Sterimol/B3: 2.55938
Sterimol/B4: 6.54106	Sterimol/L: 10.3333

Surface and Volume Properties
Accessible surface: 321.619	Positive charged surface: 166.158	Negative charged surface: 155.462	Volume: 141.25
Hydrophobic surface: 182.357	Hydrophilic surface: 139.262

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02673350
PUBCHEM-ZINC00396083