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MMsINC code: MMs02311398

Type: Ionized
Formula: C₁₃H₁₆Cl₂NO₂-

SMILES:

ClCCN(CCCl)c1ccccc1CCC(=O)[O-]

InChI:

InChI=1/C13H17Cl2NO2/c14-7-9-16(10-8-15)12-4-2-1-3-11(12)5-6-13(17)18/h1-4H,5-10H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8726 kcal/mol

Physical Properties
Molecular Weight: 289.182 g/mol	logS: -3.01609	SlogP: 1.65307	Reactive groups: 1

Topological Properties
Globularity: 0.350356	Sterimol/B1: 4.30928	Sterimol/B2: 4.61357	Sterimol/B3: 4.86601
Sterimol/B4: 7.0961	Sterimol/L: 11.5071

Surface and Volume Properties
Accessible surface: 488.95	Positive charged surface: 217.442	Negative charged surface: 271.508	Volume: 263.625
Hydrophobic surface: 255.341	Hydrophilic surface: 233.609

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
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:

MMs02311397
NCID-ZINC01676165