MMsINC Database Search


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

MMsINC code: MMs00083322

Type: Neutral
Formula: C₁₅H₁₁Cl₂NO

SMILES:

Clc1cc(Cl)ccc1C1NC(=O)Cc2c1cccc2

InChI:

InChI=1/C15H11Cl2NO/c16-10-5-6-12(13(17)8-10)15-11-4-2-1-3-9(11)7-14(19)18-15/h1-6,8,15H,7H2,(H,18,19)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0862 kcal/mol

Physical Properties
Molecular Weight: 292.165 g/mol	logS: -4.95136	SlogP: 3.85057	Reactive groups: 0

Topological Properties
Globularity: 0.214068	Sterimol/B1: 2.96405	Sterimol/B2: 3.33479	Sterimol/B3: 4.61639
Sterimol/B4: 6.87878	Sterimol/L: 12.6646

Surface and Volume Properties
Accessible surface: 462.791	Positive charged surface: 193.022	Negative charged surface: 269.77	Volume: 251.625
Hydrophobic surface: 393.208	Hydrophilic surface: 69.583

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.