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PUBCHEM-ZINC02008828

 MMsINC code: MMs02847929
Type: Neutral
Formula: C12H20O
SMILES:   OC1CCC(C=C1C(C)C)=C(C)C
InChI:   InChI=1/C12H20O/c1-8(2)10-5-6-12(13)11(7-10)9(3)4/h7,9,12-13H,5-6H2,1-4H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=37.7424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.291 g/mol  logS: -2.65381  SlogP: 3.0599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122287  Sterimol/B1: 2.14266  Sterimol/B2: 2.45212  Sterimol/B3: 3.93722
  Sterimol/B4: 6.75637  Sterimol/L: 11.6989 
 
 Surface and Volume Properties
  Accessible surface: 408.25  Positive charged surface: 294.604  Negative charged surface: 113.646  Volume: 207.25
  Hydrophobic surface: 326.906  Hydrophilic surface: 81.344
 
 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.