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MMsINC code: MMs03444376

Type: Ionized
Formula: C₁₃H₁₃Cl₂O₄-

SMILES:

Clc1c(Cl)c(OCC(=O)[O-])ccc1C(=O)C(CC)C

InChI:

InChI=1/C13H14Cl2O4/c1-3-7(2)13(18)8-4-5-9(12(15)11(8)14)19-6-10(16)17/h4-5,7H,3,6H2,1-2H3,(H,16,17)/p-1/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6259 kcal/mol

Physical Properties
Molecular Weight: 304.149 g/mol	logS: -4.39116	SlogP: 2.3509	Reactive groups: 0

Topological Properties
Globularity: 0.0873759	Sterimol/B1: 2.34663	Sterimol/B2: 4.30825	Sterimol/B3: 4.72712
Sterimol/B4: 5.59116	Sterimol/L: 15.2177

Surface and Volume Properties
Accessible surface: 509.015	Positive charged surface: 233.799	Negative charged surface: 275.215	Volume: 258.75
Hydrophobic surface: 344.963	Hydrophilic surface: 164.052

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03444375
PUBCHEM-ZINC05922072