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MMsINC code: MMs02814493

Type: Neutral
Formula: C₁₂H₁₂ClNO₂

SMILES:

Clc1n(c2c(cccc2)c1C(O)=O)C(C)C

InChI:

InChI=1/C12H12ClNO2/c1-7(2)14-9-6-4-3-5-8(9)10(11(14)13)12(15)16/h3-7H,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9362 kcal/mol

Physical Properties
Molecular Weight: 237.686 g/mol	logS: -3.23816	SlogP: 3.6693	Reactive groups: 0

Topological Properties
Globularity: 0.136168	Sterimol/B1: 2.382	Sterimol/B2: 4.85848	Sterimol/B3: 5.31843
Sterimol/B4: 5.35176	Sterimol/L: 10.8214

Surface and Volume Properties
Accessible surface: 426.166	Positive charged surface: 203.494	Negative charged surface: 217.053	Volume: 216.375
Hydrophobic surface: 296.625	Hydrophilic surface: 129.541

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02814494
PUBCHEM-ZINC01559714