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PUBCHEM-ZINC02541489

 MMsINC code: MMs02896578
Type: Neutral
Formula: C4H6O2
SMILES:   O=C(CC)C=O
InChI:   InChI=1/C4H6O2/c1-2-4(6)3-5/h3H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.0775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.09 g/mol  logS: -0.16357  SlogP: 0.1644  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0865686  Sterimol/B1: 2.3749  Sterimol/B2: 2.37499  Sterimol/B3: 2.85113
  Sterimol/B4: 3.18974  Sterimol/L: 8.82628 
 
 Surface and Volume Properties
  Accessible surface: 244.335  Positive charged surface: 154.124  Negative charged surface: 90.2118  Volume: 86
  Hydrophobic surface: 120.524  Hydrophilic surface: 123.811
 
 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.