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PUBCHEM-ZINC02037688

 MMsINC code: MMs02862118
Type: Neutral
Formula: C4H6O2
SMILES:   O(\C=C\C=O)C
InChI:   InChI=1/C4H6O2/c1-6-4-2-3-5/h2-4H,1H3/b4-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.09 g/mol  logS: 0.08348  SlogP: 0.3454  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0286424  Sterimol/B1: 2.37482  Sterimol/B2: 2.37529  Sterimol/B3: 2.82265
  Sterimol/B4: 3.09221  Sterimol/L: 9.90279 
 
 Surface and Volume Properties
  Accessible surface: 258.364  Positive charged surface: 175.417  Negative charged surface: 82.9467  Volume: 88.625
  Hydrophobic surface: 179.961  Hydrophilic surface: 78.403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.