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MMsINC code: MMs01742014

Type: Neutral
Formula: C₁₂H₁₂ClNO

SMILES:

Clc1cc2c3c([nH]c2cc1)C(O)CCC3

InChI:

InChI=1/C12H12ClNO/c13-7-4-5-10-9(6-7)8-2-1-3-11(15)12(8)14-10/h4-6,11,14-15H,1-3H2/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.7816 kcal/mol

Physical Properties
Molecular Weight: 221.687 g/mol	logS: -2.92042	SlogP: 3.28647	Reactive groups: 0

Topological Properties
Globularity: 0.0444599	Sterimol/B1: 2.86531	Sterimol/B2: 2.98137	Sterimol/B3: 3.46383
Sterimol/B4: 4.54162	Sterimol/L: 12.4505

Surface and Volume Properties
Accessible surface: 411.745	Positive charged surface: 236.363	Negative charged surface: 169.57	Volume: 203.625
Hydrophobic surface: 338.921	Hydrophilic surface: 72.824

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.