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PUBCHEM-ZINC05768029

 MMsINC code: MMs03380557
Type: Neutral
Formula: C6H8O
SMILES:   O=C(CC)C#CC
InChI:   InChI=1/C6H8O/c1-3-5-6(7)4-2/h4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.75644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 96.129 g/mol  logS: -1.38007  SlogP: 0.988808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434593  Sterimol/B1: 2.37466  Sterimol/B2: 2.37587  Sterimol/B3: 2.63069
  Sterimol/B4: 3.50411  Sterimol/L: 10.6246 
 
 Surface and Volume Properties
  Accessible surface: 297.955  Positive charged surface: 171.324  Negative charged surface: 126.631  Volume: 111.625
  Hydrophobic surface: 212.471  Hydrophilic surface: 85.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.