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PUBCHEM-ZINC00396294

 MMsINC code: MMs02673426
Type: Neutral
Formula: C11H8Cl4O4
SMILES:   Clc1c(C(OC(C)C)=O)c(C(O)=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)

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Potential Energy
Epot(MMFF94)=40.5083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.993 g/mol  logS: -5.32759  SlogP: 4.5636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862415  Sterimol/B1: 3.21567  Sterimol/B2: 3.73319  Sterimol/B3: 4.14272
  Sterimol/B4: 6.29064  Sterimol/L: 13.4172 
 
 Surface and Volume Properties
  Accessible surface: 494.985  Positive charged surface: 177.756  Negative charged surface: 317.228  Volume: 255.75
  Hydrophobic surface: 350.704  Hydrophilic surface: 144.281
 
 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


MMs02673427
PUBCHEM-ZINC00396294