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PUBCHEM-ZINC05190644

 MMsINC code: MMs03222171
Type: Neutral
Formula: C4H4Cl2O2
SMILES:   ClC1(Cl)CCOC1=O
InChI:   InChI=1/C4H4Cl2O2/c5-4(6)1-2-8-3(4)7/h1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.0874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.98 g/mol  logS: -1.93584  SlogP: 1.5271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.35238  Sterimol/B1: 2.30781  Sterimol/B2: 3.16484  Sterimol/B3: 3.83405
  Sterimol/B4: 4.48247  Sterimol/L: 7.70842 
 
 Surface and Volume Properties
  Accessible surface: 280.208  Positive charged surface: 101.773  Negative charged surface: 178.435  Volume: 113
  Hydrophobic surface: 96.6399  Hydrophilic surface: 183.5681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.