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PUBCHEM-ZINC03074776

 MMsINC code: MMs02989833
Type: Neutral
Formula: C4H4O2
SMILES:   O=C1CCC1=O
InChI:   InChI=1/C4H4O2/c5-3-1-2-4(3)6/h1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.7293 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.074 g/mol  logS: -0.16592  SlogP: -0.0816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.328025  Sterimol/B1: 2.08274  Sterimol/B2: 2.54658  Sterimol/B3: 2.99974
  Sterimol/B4: 4.05873  Sterimol/L: 6.64392 
 
 Surface and Volume Properties
  Accessible surface: 228.95  Positive charged surface: 63.856  Negative charged surface: 80.971  Volume: 77.125
  Hydrophobic surface: 113.612  Hydrophilic surface: 115.338
 
 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.