MMsINC Database Search


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MMsINC code: MMs02348099

Type: Neutral
Formula: C₁₄H₁₂ClNO

SMILES:

Clc1cc(ccc1NC(=O)C)-c1ccccc1

InChI:

InChI=1/C14H12ClNO/c1-10(17)16-14-8-7-12(9-13(14)15)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)=72.6546 kcal/mol

Physical Properties
Molecular Weight: 245.709 g/mol	logS: -4.755	SlogP: 3.9654	Reactive groups: 0

Topological Properties
Globularity: 0.00963068	Sterimol/B1: 2.39054	Sterimol/B2: 2.63923	Sterimol/B3: 3.52787
Sterimol/B4: 5.40183	Sterimol/L: 15.1915

Surface and Volume Properties
Accessible surface: 456.812	Positive charged surface: 209.347	Negative charged surface: 237.511	Volume: 232.125
Hydrophobic surface: 412.193	Hydrophilic surface: 44.619

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.