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PUBCHEM-ZINC06032391

 MMsINC code: MMs03505108
Type: Neutral
Formula: C11H20O
SMILES:   OC(\C=C(/CCC=C(C)C)\C)C
InChI:   InChI=1/C11H20O/c1-9(2)6-5-7-10(3)8-11(4)12/h6,8,11-12H,5,7H2,1-4H3/b10-8-/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=34.3714 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.28 g/mol  logS: -2.7261  SlogP: 3.0599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107598  Sterimol/B1: 2.56057  Sterimol/B2: 2.61497  Sterimol/B3: 4.06215
  Sterimol/B4: 6.08505  Sterimol/L: 12.4268 
 
 Surface and Volume Properties
  Accessible surface: 431.277  Positive charged surface: 296.081  Negative charged surface: 135.196  Volume: 201.375
  Hydrophobic surface: 340.785  Hydrophilic surface: 90.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.