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PUBCHEM-ZINC00396294

 MMsINC code: MMs02673427
Type: Ionized
Formula: C11H7Cl4O4-
SMILES:   Clc1c(C(=O)[O-])c(C(OC(C)C)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C11H8Cl4O4/c1-3(2)19-11(18)5-4(10(16)17)6(12)8(14)9(15)7(5)13/h3H,1-2H3,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.985 g/mol  logS: -5.58804  SlogP: 3.2289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109968  Sterimol/B1: 3.41043  Sterimol/B2: 3.94498  Sterimol/B3: 4.16382
  Sterimol/B4: 5.77098  Sterimol/L: 13.1238 
 
 Surface and Volume Properties
  Accessible surface: 480.196  Positive charged surface: 147.585  Negative charged surface: 332.61  Volume: 254.625
  Hydrophobic surface: 353.713  Hydrophilic surface: 126.483
 
 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
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Parent related molecule:


MMs02673426
PUBCHEM-ZINC00396294