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MMsINC code: MMs00719478

Type: Ionized
Formula: C₁₂H₁₈Cl₂NO₂+

SMILES:

Clc1cc(OCCOCC[NH+](C)C)ccc1Cl

InChI:

InChI=1/C12H17Cl2NO2/c1-15(2)5-6-16-7-8-17-10-3-4-11(13)12(14)9-10/h3-4,9H,5-8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3384 kcal/mol

Physical Properties
Molecular Weight: 279.187 g/mol	logS: -2.91998	SlogP: 1.5333	Reactive groups: 0

Topological Properties
Globularity: 0.108637	Sterimol/B1: 2.97789	Sterimol/B2: 4.08203	Sterimol/B3: 4.39385
Sterimol/B4: 5.00012	Sterimol/L: 15.5695

Surface and Volume Properties
Accessible surface: 532.642	Positive charged surface: 357.189	Negative charged surface: 175.453	Volume: 261
Hydrophobic surface: 476.175	Hydrophilic surface: 56.467

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00719477
CHEMBRIDGE-ZINC02822792