MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00627948

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO

SMILES:

Clc1cc(ccc1)\C=C\C(=O)NCc1ccc(Cl)cc1

InChI:

InChI=1/C16H13Cl2NO/c17-14-7-4-13(5-8-14)11-19-16(20)9-6-12-2-1-3-15(18)10-12/h1-10H,11H2,(H,19,20)/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2477 kcal/mol

Physical Properties
Molecular Weight: 306.192 g/mol	logS: -5.27331	SlogP: 4.5894	Reactive groups: 0

Topological Properties
Globularity: 0.0415545	Sterimol/B1: 3.61706	Sterimol/B2: 3.62019	Sterimol/B3: 4.04035
Sterimol/B4: 5.80085	Sterimol/L: 17.7352

Surface and Volume Properties
Accessible surface: 557.36	Positive charged surface: 229.646	Negative charged surface: 327.714	Volume: 281.625
Hydrophobic surface: 503.44	Hydrophilic surface: 53.92

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.