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MMsINC code: MMs03216338

Type: Ionized
Formula: C₁₄H₁₈Cl₂NO₂-

SMILES:

ClC(CN(CC(Cl)C)c1cc(ccc1C)C(=O)[O-])C

InChI:

InChI=1/C14H19Cl2NO2/c1-9-4-5-12(14(18)19)6-13(9)17(7-10(2)15)8-11(3)16/h4-6,10-11H,7-8H2,1-3H3,(H,18,19)/p-1/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4952 kcal/mol

Physical Properties
Molecular Weight: 303.209 g/mol	logS: -3.88759	SlogP: 3.25932	Reactive groups: 0

Topological Properties
Globularity: 0.305881	Sterimol/B1: 2.38114	Sterimol/B2: 2.48611	Sterimol/B3: 6.59055
Sterimol/B4: 7.57886	Sterimol/L: 13.606

Surface and Volume Properties
Accessible surface: 507.093	Positive charged surface: 263.831	Negative charged surface: 243.262	Volume: 281.625
Hydrophobic surface: 292.316	Hydrophilic surface: 214.777

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03216337
PUBCHEM-ZINC05160774