MMsINC Database Search


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MMsINC code: MMs02673691

Type: Neutral
Formula: C₁₄H₁₂ClNO₂

SMILES:

Clc1ccc(OC(=O)Nc2ccc(cc2)C)cc1

InChI:

InChI=1/C14H12ClNO2/c1-10-2-6-12(7-3-10)16-14(17)18-13-8-4-11(15)5-9-13/h2-9H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8404 kcal/mol

Physical Properties
Molecular Weight: 261.708 g/mol	logS: -4.60433	SlogP: 4.25932	Reactive groups: 0

Topological Properties
Globularity: 0.043707	Sterimol/B1: 2.70217	Sterimol/B2: 2.78358	Sterimol/B3: 3.78381
Sterimol/B4: 5.07583	Sterimol/L: 16.4888

Surface and Volume Properties
Accessible surface: 497.435	Positive charged surface: 248.038	Negative charged surface: 249.398	Volume: 242.5
Hydrophobic surface: 442.347	Hydrophilic surface: 55.088

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.