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PUBCHEM-ZINC05826958

 MMsINC code: MMs03403521
Type: Neutral
Formula: C4H4Cl2O
SMILES:   ClC\C=C(/Cl)\C=O
InChI:   InChI=1/C4H4Cl2O/c5-2-1-4(6)3-7/h1,3H,2H2/b4-1-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.5122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.981 g/mol  logS: -1.72502  SlogP: 1.6557  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0714004  Sterimol/B1: 2.45714  Sterimol/B2: 3.1162  Sterimol/B3: 3.33835
  Sterimol/B4: 4.01388  Sterimol/L: 9.53584 
 
 Surface and Volume Properties
  Accessible surface: 287.439  Positive charged surface: 109.681  Negative charged surface: 177.758  Volume: 111.125
  Hydrophobic surface: 129.878  Hydrophilic surface: 157.561
 
 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.