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MMsINC code: MMs02314897

Type: Ionized
Formula: C₁₃H₁₄Cl₂NO₃-

SMILES:

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

InChI:

InChI=1/C13H15Cl2NO3/c14-5-7-16(8-6-15)11-3-1-10(2-4-11)9-12(17)13(18)19/h1-4H,5-9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7106 kcal/mol

Physical Properties
Molecular Weight: 303.165 g/mol	logS: -3.46552	SlogP: 0.83207	Reactive groups: 1

Topological Properties
Globularity: 0.06871	Sterimol/B1: 3.00019	Sterimol/B2: 3.42222	Sterimol/B3: 4.53563
Sterimol/B4: 6.63837	Sterimol/L: 14.805

Surface and Volume Properties
Accessible surface: 521.432	Positive charged surface: 234.643	Negative charged surface: 286.79	Volume: 267.25
Hydrophobic surface: 239.822	Hydrophilic surface: 281.61

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02314896
NCID-ZINC01680892