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PUBCHEM-ZINC06036046

 MMsINC code: MMs03505800
Type: Neutral
Formula: C13H22O
SMILES:   O=CC(C\C=C(/CCCC(C)=C)\C)C
InChI:   InChI=1/C13H22O/c1-11(2)6-5-7-12(3)8-9-13(4)10-14/h8,10,13H,1,5-7,9H2,2-4H3/b12-8-/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=36.3436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.318 g/mol  logS: -3.41131  SlogP: 3.9042  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0936233  Sterimol/B1: 2.84175  Sterimol/B2: 3.91971  Sterimol/B3: 4.03803
  Sterimol/B4: 5.73115  Sterimol/L: 13.6733 
 
 Surface and Volume Properties
  Accessible surface: 473.414  Positive charged surface: 314.446  Negative charged surface: 158.968  Volume: 232.875
  Hydrophobic surface: 352.544  Hydrophilic surface: 120.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.