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MMsINC code: MMs03315307

Type: Ionized
Formula: C₁₂H₁₅Cl₂N₂O₂-

SMILES:

ClCCN(CCCl)c1ccc(cc1)C(N)C(=O)[O-]

InChI:

InChI=1/C12H16Cl2N2O2/c13-5-7-16(8-6-14)10-3-1-9(2-4-10)11(15)12(17)18/h1-4,11H,5-8,15H2,(H,17,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7151 kcal/mol

Physical Properties
Molecular Weight: 290.17 g/mol	logS: -2.76406	SlogP: 0.8158	Reactive groups: 1

Topological Properties
Globularity: 0.0940054	Sterimol/B1: 3.5991	Sterimol/B2: 3.75982	Sterimol/B3: 3.95057
Sterimol/B4: 7.16941	Sterimol/L: 12.9804

Surface and Volume Properties
Accessible surface: 503.327	Positive charged surface: 230.52	Negative charged surface: 272.807	Volume: 261.125
Hydrophobic surface: 218.448	Hydrophilic surface: 284.879

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03315306
PUBCHEM-ZINC05589173