MMsINC Database Search


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

MMsINC code: MMs02652184

Type: Neutral
Formula: C₁₆H₁₃Cl₂NO

SMILES:

Clc1cc(Cl)ccc1C(=O)N1CCc2c(C1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8759 kcal/mol

Physical Properties
Molecular Weight: 306.192 g/mol	logS: -4.84537	SlogP: 4.45827	Reactive groups: 0

Topological Properties
Globularity: 0.125418	Sterimol/B1: 3.47609	Sterimol/B2: 3.71227	Sterimol/B3: 4.12886
Sterimol/B4: 6.09079	Sterimol/L: 14.2986

Surface and Volume Properties
Accessible surface: 506.461	Positive charged surface: 232.72	Negative charged surface: 273.741	Volume: 272.625
Hydrophobic surface: 480.722	Hydrophilic surface: 25.739

Pharmacophoric Properties
Hydrogen bond donors: 0	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.