MMsINC Database Search


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MMsINC code: MMs02246582

Type: Neutral
Formula: C₁₃H₁₂ClNO

SMILES:

Clc1ccccc1C(O)Cc1ccncc1

InChI:

InChI=1/C13H12ClNO/c14-12-4-2-1-3-11(12)13(16)9-10-5-7-15-8-6-10/h1-8,13,16H,9H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4435 kcal/mol

Physical Properties
Molecular Weight: 233.698 g/mol	logS: -2.46142	SlogP: 3.10657	Reactive groups: 0

Topological Properties
Globularity: 0.0349808	Sterimol/B1: 2.53066	Sterimol/B2: 2.70299	Sterimol/B3: 3.12177
Sterimol/B4: 5.80455	Sterimol/L: 13.5341

Surface and Volume Properties
Accessible surface: 429.619	Positive charged surface: 241.747	Negative charged surface: 187.872	Volume: 221.625
Hydrophobic surface: 383.641	Hydrophilic surface: 45.978

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.