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MMsINC code: MMs03211601

Type: Ionized
Formula: C₁₆H₁₄Cl₂NO₂-

SMILES:

Clc1cccc(Cl)c1N(CC)c1ccccc1CC(=O)[O-]

InChI:

InChI=1/C16H15Cl2NO2/c1-2-19(16-12(17)7-5-8-13(16)18)14-9-4-3-6-11(14)10-15(20)21/h3-9H,2,10H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.04 kcal/mol

Physical Properties
Molecular Weight: 323.199 g/mol	logS: -5.22326	SlogP: 3.44377	Reactive groups: 0

Topological Properties
Globularity: 0.382449	Sterimol/B1: 2.57819	Sterimol/B2: 4.50821	Sterimol/B3: 5.62846
Sterimol/B4: 6.995	Sterimol/L: 12.4805

Surface and Volume Properties
Accessible surface: 485.173	Positive charged surface: 231.883	Negative charged surface: 253.29	Volume: 289.25
Hydrophobic surface: 400.771	Hydrophilic surface: 84.402

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:

MMs03211600
PUBCHEM-ZINC05139652