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PUBCHEM-ZINC02039394

 MMsINC code: MMs02862566
Type: Neutral
Formula: C6H12O
SMILES:   OC\C(=C\CC)\C
InChI:   InChI=1/C6H12O/c1-3-4-6(2)5-7/h4,7H,3,5H2,1-2H3/b6-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.161 g/mol  logS: -0.7468  SlogP: 1.335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118513  Sterimol/B1: 2.49093  Sterimol/B2: 2.91587  Sterimol/B3: 3.50812
  Sterimol/B4: 4.2704  Sterimol/L: 9.39683 
 
 Surface and Volume Properties
  Accessible surface: 304.255  Positive charged surface: 225.379  Negative charged surface: 78.876  Volume: 121
  Hydrophobic surface: 208.662  Hydrophilic surface: 95.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.