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MMsINC code: MMs00750619

Type: Ionized
Formula: C₁₃H₂₀Cl₂NO₃+

SMILES:

Clc1cc(OCCOCC[NH2+]CCOC)ccc1Cl

InChI:

InChI=1/C13H19Cl2NO3/c1-17-6-4-16-5-7-18-8-9-19-11-2-3-12(14)13(15)10-11/h2-3,10,16H,4-9H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2885 kcal/mol

Physical Properties
Molecular Weight: 309.213 g/mol	logS: -2.93167	SlogP: 1.5986	Reactive groups: 0

Topological Properties
Globularity: 0.125824	Sterimol/B1: 2.25418	Sterimol/B2: 2.95185	Sterimol/B3: 5.3118
Sterimol/B4: 7.31062	Sterimol/L: 16.4192

Surface and Volume Properties
Accessible surface: 592.801	Positive charged surface: 411.038	Negative charged surface: 181.764	Volume: 287.375
Hydrophobic surface: 556.989	Hydrophilic surface: 35.812

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00750618
CHEMBRIDGE-ZINC03002257