MMsINC Database Search


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MMsINC code: MMs00729887

Type: Neutral
Formula: C₁₄H₁₂ClNO₂

SMILES:

Clc1cc(ccc1OC)C(=O)Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.353 kcal/mol

Physical Properties
Molecular Weight: 261.708 g/mol	logS: -4.13954	SlogP: 3.6009	Reactive groups: 0

Topological Properties
Globularity: 0.0149709	Sterimol/B1: 2.50521	Sterimol/B2: 2.878	Sterimol/B3: 3.44835
Sterimol/B4: 5.42691	Sterimol/L: 16.3965

Surface and Volume Properties
Accessible surface: 483.561	Positive charged surface: 261.725	Negative charged surface: 221.835	Volume: 242.625
Hydrophobic surface: 441.766	Hydrophilic surface: 41.795

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