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PUBCHEM-ZINC06020422

 MMsINC code: MMs03495505
Type: Neutral
Formula: C12H20O
SMILES:   O=CCC\C(=C/CCC(C=C)C)\C
InChI:   InChI=1/C12H20O/c1-4-11(2)7-5-8-12(3)9-6-10-13/h4,8,10-11H,1,5-7,9H2,2-3H3/b12-8-/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=32.364 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.291 g/mol  logS: -3.39436  SlogP: 3.5141  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.152386  Sterimol/B1: 2.12443  Sterimol/B2: 4.18104  Sterimol/B3: 5.25182
  Sterimol/B4: 5.3235  Sterimol/L: 12.1537 
 
 Surface and Volume Properties
  Accessible surface: 452.162  Positive charged surface: 300.671  Negative charged surface: 151.491  Volume: 214.375
  Hydrophobic surface: 313.354  Hydrophilic surface: 138.808
 
 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.