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MMsINC code: MMs00739298

Type: Ionized
Formula: C₁₅H₂₄Cl₂NO+

SMILES:

Clc1cccc(Cl)c1OCCCCC[NH2+]CCCC

InChI:

InChI=1/C15H23Cl2NO/c1-2-3-10-18-11-5-4-6-12-19-15-13(16)8-7-9-14(15)17/h7-9,18H,2-6,10-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3976 kcal/mol

Physical Properties
Molecular Weight: 305.269 g/mol	logS: -4.2959	SlogP: 3.906	Reactive groups: 0

Topological Properties
Globularity: 0.0240301	Sterimol/B1: 2.65812	Sterimol/B2: 3.00662	Sterimol/B3: 4.77405
Sterimol/B4: 4.77686	Sterimol/L: 20.9859

Surface and Volume Properties
Accessible surface: 611.566	Positive charged surface: 391.249	Negative charged surface: 220.317	Volume: 306.5
Hydrophobic surface: 550.822	Hydrophilic surface: 60.744

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:

MMs00739297
CHEMBRIDGE-ZINC02901903