MMsINC Database Search


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

MMsINC code: MMs02318146

Type: Neutral
Formula: C₁₁H₁₄Cl₄N+

SMILES:

Clc1cc(Cl)ccc1C[NH+](CCCl)CCCl

InChI:

InChI=1/C11H13Cl4N/c12-3-5-16(6-4-13)8-9-1-2-10(14)7-11(9)15/h1-2,7H,3-6,8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3677 kcal/mol

Physical Properties
Molecular Weight: 302.052 g/mol	logS: -4.23108	SlogP: 3.1223	Reactive groups: 1

Topological Properties
Globularity: 0.136274	Sterimol/B1: 2.89861	Sterimol/B2: 4.04561	Sterimol/B3: 4.65084
Sterimol/B4: 5.63406	Sterimol/L: 14.783

Surface and Volume Properties
Accessible surface: 489.787	Positive charged surface: 182.568	Negative charged surface: 307.218	Volume: 259.125
Hydrophobic surface: 335.631	Hydrophilic surface: 154.156

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

MMs02318147
NCID-ZINC01684840