MMsINC Database Search


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

MMsINC code: MMs02230241

Type: Neutral
Formula: C₁₅H₁₂ClNO

SMILES:

Clc1ccc(cc1)/C(=C\c1ccccc1)/C(=O)N

InChI:

InChI=1/C15H12ClNO/c16-13-8-6-12(7-9-13)14(15(17)18)10-11-4-2-1-3-5-11/h1-10H,(H2,17,18)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1287 kcal/mol

Physical Properties
Molecular Weight: 257.72 g/mol	logS: -4.6546	SlogP: 3.3659	Reactive groups: 1

Topological Properties
Globularity: 0.174833	Sterimol/B1: 2.87895	Sterimol/B2: 4.29922	Sterimol/B3: 5.8814
Sterimol/B4: 5.89383	Sterimol/L: 11.6221

Surface and Volume Properties
Accessible surface: 461.304	Positive charged surface: 229.878	Negative charged surface: 231.427	Volume: 242.875
Hydrophobic surface: 365.808	Hydrophilic surface: 95.496

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.