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PUBCHEM-ZINC05157513

 MMsINC code: MMs03213961
Type: Neutral
Formula: C4H4O2
SMILES:   O=C(C=C)C=O
InChI:   InChI=1/C4H4O2/c1-2-4(6)3-5/h2-3H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.074 g/mol  logS: -0.45067  SlogP: -0.0596  Reactive groups: 1
 
 Topological Properties
  Globularity: 4.09426e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09703  Sterimol/B3: 3.07697
  Sterimol/B4: 3.3158  Sterimol/L: 8.82835 
 
 Surface and Volume Properties
  Accessible surface: 236.744  Positive charged surface: 115.024  Negative charged surface: 121.72  Volume: 82.625
  Hydrophobic surface: 90.5024  Hydrophilic surface: 146.2416
 
 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.