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MMsINC code: MMs00001767

Type: Neutral
Formula: C₁₀H₈ClNO₂

SMILES:

Clc1ccc2c([nH]c(c2)C(O)=O)c1C

InChI:

InChI=1/C10H8ClNO2/c1-5-7(11)3-2-6-4-8(10(13)14)12-9(5)6/h2-4,12H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.9318 kcal/mol

Physical Properties
Molecular Weight: 209.632 g/mol	logS: -2.69186	SlogP: 2.82792	Reactive groups: 0

Topological Properties
Globularity: 0.0113193	Sterimol/B1: 1.9779	Sterimol/B2: 2.10545	Sterimol/B3: 2.51238
Sterimol/B4: 6.80659	Sterimol/L: 12.4449

Surface and Volume Properties
Accessible surface: 380.463	Positive charged surface: 174.415	Negative charged surface: 200.487	Volume: 181.125
Hydrophobic surface: 260.156	Hydrophilic surface: 120.307

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

MMs00001768
ACDBLOCKS-ZINC03748655