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MMsINC code: MMs03216290

Type: Ionized
Formula: C₁₂H₁₄Cl₂NO₂-

SMILES:

ClCCN(CCCl)c1cc(C(=O)[O-])c(cc1)C

InChI:

InChI=1/C12H15Cl2NO2/c1-9-2-3-10(8-11(9)12(16)17)15(6-4-13)7-5-14/h2-3,8H,4-7H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6438 kcal/mol

Physical Properties
Molecular Weight: 275.155 g/mol	logS: -3.54662	SlogP: 1.64252	Reactive groups: 1

Topological Properties
Globularity: 0.0837959	Sterimol/B1: 3.02442	Sterimol/B2: 3.27234	Sterimol/B3: 4.48287
Sterimol/B4: 6.62744	Sterimol/L: 12.0891

Surface and Volume Properties
Accessible surface: 479.454	Positive charged surface: 215.684	Negative charged surface: 263.77	Volume: 248.625
Hydrophobic surface: 251.366	Hydrophilic surface: 228.088

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:

MMs03216289
PUBCHEM-ZINC05160725