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PUBCHEM-ZINC02018735

 MMsINC code: MMs02854340
Type: Neutral
Formula: C4H4O2
SMILES:   O=C1CC(=O)C1
InChI:   InChI=1/C4H4O2/c5-3-1-4(6)2-3/h1-2H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.64626 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: 0.323889  Sterimol/B1: 2.46129  Sterimol/B2: 2.53593  Sterimol/B3: 3.93725
  Sterimol/B4: 3.93772  Sterimol/L: 6.7665 
 
 Surface and Volume Properties
  Accessible surface: 230.253  Positive charged surface: 65.4433  Negative charged surface: 80.7287  Volume: 76.5
  Hydrophobic surface: 112.979  Hydrophilic surface: 117.274
 
 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.