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PUBCHEM-ZINC06019963

 MMsINC code: MMs03495118
Type: Neutral
Formula: C5H8O2
SMILES:   OC(\C=C/C=O)C
InChI:   InChI=1/C5H8O2/c1-5(7)3-2-4-6/h2-5,7H,1H3/b3-2-/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.117 g/mol  logS: -0.25358  SlogP: 0.1223  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.221475  Sterimol/B1: 2.47008  Sterimol/B2: 3.05977  Sterimol/B3: 3.30231
  Sterimol/B4: 4.09983  Sterimol/L: 8.95843 
 
 Surface and Volume Properties
  Accessible surface: 274.561  Positive charged surface: 167.243  Negative charged surface: 107.318  Volume: 103.25
  Hydrophobic surface: 129.425  Hydrophilic surface: 145.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.