MMsINC Database Search


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

MMsINC code: MMs00711249

Type: Ionized
Formula: C₁₃H₂₁ClNO+

SMILES:

Clc1ccccc1OCCC[NH+](CC)CC

InChI:

InChI=1/C13H20ClNO/c1-3-15(4-2)10-7-11-16-13-9-6-5-8-12(13)14/h5-6,8-9H,3-4,7,10-11H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2806 kcal/mol

Physical Properties
Molecular Weight: 242.77 g/mol	logS: -2.89924	SlogP: 2.0336	Reactive groups: 0

Topological Properties
Globularity: 0.0629002	Sterimol/B1: 2.39623	Sterimol/B2: 3.15205	Sterimol/B3: 4.03733
Sterimol/B4: 6.20104	Sterimol/L: 15.1854

Surface and Volume Properties
Accessible surface: 512.586	Positive charged surface: 335.956	Negative charged surface: 176.63	Volume: 255.5
Hydrophobic surface: 454.34	Hydrophilic surface: 58.246

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

Parent related molecule:

MMs00711248
CHEMBRIDGE-ZINC02494482