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CHEMSTAR-ZINC03152137

 MMsINC code: MMs01084433
Type: Neutral
Formula: C11H4Cl4O4
SMILES:   Clc1c(C(OCC#C)=O)c(C(O)=O)c(Cl)c(Cl)c1Cl
InChI:   InChI=1/C11H4Cl4O4/c1-2-3-19-11(18)5-4(10(16)17)6(12)8(14)9(15)7(5)13/h1H,3H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=37.8132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.961 g/mol  logS: -5.59182  SlogP: 3.78841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118438  Sterimol/B1: 2.25743  Sterimol/B2: 4.80804  Sterimol/B3: 5.19925
  Sterimol/B4: 5.60672  Sterimol/L: 14.0069 
 
 Surface and Volume Properties
  Accessible surface: 501.934  Positive charged surface: 125.772  Negative charged surface: 376.162  Volume: 247.625
  Hydrophobic surface: 366.27  Hydrophilic surface: 135.664
 
 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


MMs01084434
CHEMSTAR-ZINC03152137