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NCID-ZINC00396295

 MMsINC code: MMs02215504
Type: Neutral
Formula: C9H4Cl4O4
SMILES:   Clc1c(C(OC)=O)c(C(O)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C9H4Cl4O4/c1-17-9(16)3-2(8(14)15)4(10)6(12)7(13)5(3)11/h1H3,(H,14,15)

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Potential Energy
Epot(MMFF94)=39.3793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.939 g/mol  logS: -4.67317  SlogP: 3.785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703018  Sterimol/B1: 2.49942  Sterimol/B2: 3.65451  Sterimol/B3: 4.54107
  Sterimol/B4: 5.52289  Sterimol/L: 12.2594 
 
 Surface and Volume Properties
  Accessible surface: 443.056  Positive charged surface: 150.529  Negative charged surface: 292.527  Volume: 220.25
  Hydrophobic surface: 332.196  Hydrophilic surface: 110.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02215505
NCID-ZINC00396295