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PUBCHEM-ZINC00338090

 MMsINC code: MMs02658436
Type: Neutral
Formula: C14H22O2
SMILES:   OC1C2C(C3C(CCC3C)C(=O)C1)C2(C)C
InChI:   InChI=1/C14H22O2/c1-7-4-5-8-9(15)6-10(16)12-13(11(7)8)14(12,2)3/h7-8,10-13,16H,4-6H2,1-3H3/t7-,8-,10-,11+,12+,13-/m0/s1

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Potential Energy
Epot(MMFF94)=85.1982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.328 g/mol  logS: -3.0129  SlogP: 2.2546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249362  Sterimol/B1: 2.61226  Sterimol/B2: 3.00315  Sterimol/B3: 3.80252
  Sterimol/B4: 7.01284  Sterimol/L: 9.97009 
 
 Surface and Volume Properties
  Accessible surface: 418.912  Positive charged surface: 296.883  Negative charged surface: 122.029  Volume: 232.625
  Hydrophobic surface: 329.524  Hydrophilic surface: 89.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.