MMsINC Database Search


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MMsINC code: MMs00067610

Type: Neutral
Formula: C₁₂H₁₀ClNO₂

SMILES:

Clc1ccccc1C(=O)NCc1occc1

InChI:

InChI=1/C12H10ClNO2/c13-11-6-2-1-5-10(11)12(15)14-8-9-4-3-7-16-9/h1-7H,8H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5262 kcal/mol

Physical Properties
Molecular Weight: 235.67 g/mol	logS: -3.78477	SlogP: 3.1294	Reactive groups: 0

Topological Properties
Globularity: 0.0428788	Sterimol/B1: 2.56332	Sterimol/B2: 3.04151	Sterimol/B3: 3.44485
Sterimol/B4: 6.54702	Sterimol/L: 13.6193

Surface and Volume Properties
Accessible surface: 442.322	Positive charged surface: 203.396	Negative charged surface: 238.926	Volume: 212.125
Hydrophobic surface: 391.464	Hydrophilic surface: 50.858

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.