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NCID-ZINC01696867

 MMsINC code: MMs02327564
Type: Neutral
Formula: C12H10Cl4O4
SMILES:   Clc1c(C(OCC)=O)c(C(OCC)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C12H10Cl4O4/c1-3-19-11(17)5-6(12(18)20-4-2)8(14)10(16)9(15)7(5)13/h3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.02 g/mol  logS: -5.73992  SlogP: 4.6536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137447  Sterimol/B1: 2.42703  Sterimol/B2: 2.79076  Sterimol/B3: 4.37061
  Sterimol/B4: 9.5794  Sterimol/L: 11.8985 
 
 Surface and Volume Properties
  Accessible surface: 540.506  Positive charged surface: 225.668  Negative charged surface: 314.838  Volume: 274.5
  Hydrophobic surface: 440.439  Hydrophilic surface: 100.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.