MMsINC Database Search


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MMsINC code: MMs02669197

Type: Neutral
Formula: C₁₄H₁₂ClNO₂

SMILES:

Clc1cc(OC(=O)NCc2ccccc2)ccc1

InChI:

InChI=1/C14H12ClNO2/c15-12-7-4-8-13(9-12)18-14(17)16-10-11-5-2-1-3-6-11/h1-9H,10H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4109 kcal/mol

Physical Properties
Molecular Weight: 261.708 g/mol	logS: -4.07445	SlogP: 3.895	Reactive groups: 0

Topological Properties
Globularity: 0.0287849	Sterimol/B1: 2.17648	Sterimol/B2: 3.73066	Sterimol/B3: 3.84441
Sterimol/B4: 4.51617	Sterimol/L: 16.1699

Surface and Volume Properties
Accessible surface: 502.494	Positive charged surface: 250.551	Negative charged surface: 251.942	Volume: 242
Hydrophobic surface: 438.249	Hydrophilic surface: 64.245

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.