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PUBCHEM-ZINC05112521

 MMsINC code: MMs03200957
Type: Neutral
Formula: C4H6O2
SMILES:   OC\C=C\C=O
InChI:   InChI=1/C4H6O2/c5-3-1-2-4-6/h1-3,6H,4H2/b2-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.37337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.09 g/mol  logS: 0.07363  SlogP: -0.2662  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0523605  Sterimol/B1: 2.51697  Sterimol/B2: 2.60345  Sterimol/B3: 2.77902
  Sterimol/B4: 3.13283  Sterimol/L: 9.59376 
 
 Surface and Volume Properties
  Accessible surface: 256.357  Positive charged surface: 166.34  Negative charged surface: 90.0171  Volume: 87.25
  Hydrophobic surface: 106.175  Hydrophilic surface: 150.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.