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MMsINC code: MMs02328852

Type: Ionized
Formula: C₁₃H₁₃Cl₂N₂O₂-

SMILES:

ClCCN(CCCl)c1cc2c([nH]cc2C(=O)[O-])cc1

InChI:

InChI=1/C13H14Cl2N2O2/c14-3-5-17(6-4-15)9-1-2-12-10(7-9)11(8-16-12)13(18)19/h1-2,7-8,16H,3-6H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6822 kcal/mol

Physical Properties
Molecular Weight: 300.165 g/mol	logS: -3.3626	SlogP: 1.8154	Reactive groups: 1

Topological Properties
Globularity: 0.0812863	Sterimol/B1: 2.80164	Sterimol/B2: 3.04009	Sterimol/B3: 3.83053
Sterimol/B4: 7.82199	Sterimol/L: 13.5271

Surface and Volume Properties
Accessible surface: 501.1	Positive charged surface: 217.83	Negative charged surface: 277.183	Volume: 260.5
Hydrophobic surface: 214.587	Hydrophilic surface: 286.513

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02328851
NCID-ZINC01698583