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PUBCHEM-ZINC06020436

 MMsINC code: MMs03495516
Type: Neutral
Formula: C13H22O
SMILES:   O=CC(C\C(=C\CCC(C=C)C)\C)C
InChI:   InChI=1/C13H22O/c1-5-11(2)7-6-8-12(3)9-13(4)10-14/h5,8,10-11,13H,1,6-7,9H2,2-4H3/b12-8+/t11-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=42.3913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.318 g/mol  logS: -3.59613  SlogP: 3.7601  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.123389  Sterimol/B1: 2.25727  Sterimol/B2: 4.06957  Sterimol/B3: 4.12385
  Sterimol/B4: 5.66362  Sterimol/L: 13.6705 
 
 Surface and Volume Properties
  Accessible surface: 471.575  Positive charged surface: 312.895  Negative charged surface: 158.68  Volume: 232.5
  Hydrophobic surface: 323.154  Hydrophilic surface: 148.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.