MMsINC Database Search


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

MMsINC code: MMs02304433

Type: Neutral
Formula: C₁₃H₁₃ClN+

SMILES:

Clc1[n+](cccc1)CCc1ccccc1

InChI:

InChI=1/C13H13ClN/c14-13-8-4-5-10-15(13)11-9-12-6-2-1-3-7-12/h1-8,10H,9,11H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5289 kcal/mol

Physical Properties
Molecular Weight: 218.707 g/mol	logS: -2.87128	SlogP: 3.13657	Reactive groups: 0

Topological Properties
Globularity: 0.0301572	Sterimol/B1: 2.63609	Sterimol/B2: 2.95069	Sterimol/B3: 3.60593
Sterimol/B4: 4.66414	Sterimol/L: 14.1797

Surface and Volume Properties
Accessible surface: 432.222	Positive charged surface: 232.75	Negative charged surface: 199.472	Volume: 217.625
Hydrophobic surface: 405.175	Hydrophilic surface: 27.047

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

Ions/Tautomers related molecules: no related molecules available.