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PUBCHEM-ZINC05355928

 MMsINC code: MMs03246968
Type: Neutral
Formula: C5H8O2
SMILES:   O=CC(C=O)(C)C
InChI:   InChI=1/C5H8O2/c1-5(2,3-6)4-7/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.117 g/mol  logS: 0.0589  SlogP: 0.4104  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.823116  Sterimol/B1: 2.8152  Sterimol/B2: 3.30587  Sterimol/B3: 3.77068
  Sterimol/B4: 3.77214  Sterimol/L: 7.06382 
 
 Surface and Volume Properties
  Accessible surface: 265.568  Positive charged surface: 170.802  Negative charged surface: 94.7665  Volume: 103.25
  Hydrophobic surface: 131.531  Hydrophilic surface: 134.037
 
 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.