MMsINC Database Search


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

MMsINC code: MMs02699342

Type: Neutral
Formula: C₁₆H₁₁Cl₂NO₂

SMILES:

Clc1ccc(Cl)cc1Nc1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C16H11Cl2NO2/c1-9-6-16(20)21-15-8-11(3-4-12(9)15)19-14-7-10(17)2-5-13(14)18/h2-8,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0421 kcal/mol

Physical Properties
Molecular Weight: 320.175 g/mol	logS: -6.1903	SlogP: 5.0593	Reactive groups: 0

Topological Properties
Globularity: 0.0448955	Sterimol/B1: 3.09147	Sterimol/B2: 3.68479	Sterimol/B3: 3.84963
Sterimol/B4: 5.93705	Sterimol/L: 14.7379

Surface and Volume Properties
Accessible surface: 517.717	Positive charged surface: 211.031	Negative charged surface: 306.686	Volume: 273.125
Hydrophobic surface: 440.121	Hydrophilic surface: 77.596

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.