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PUBCHEM-ZINC06020519

 MMsINC code: MMs03495606
Type: Neutral
Formula: C5H10O2
SMILES:   OC(CCC=O)C
InChI:   InChI=1/C5H10O2/c1-5(7)3-2-4-6/h4-5,7H,2-3H2,1H3/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=6.72582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.133 g/mol  logS: 0.16855  SlogP: 0.3463  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11979  Sterimol/B1: 2.41379  Sterimol/B2: 2.63771  Sterimol/B3: 2.92425
  Sterimol/B4: 3.93625  Sterimol/L: 9.93681 
 
 Surface and Volume Properties
  Accessible surface: 288.794  Positive charged surface: 204.949  Negative charged surface: 83.8449  Volume: 109.625
  Hydrophobic surface: 159.436  Hydrophilic surface: 129.358
 
 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.