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NCID-ZINC05014678

 MMsINC code: MMs02428336
Type: Neutral
Formula: C11H18O2
SMILES:   OC1C2(CCC(C)(C2(C)C)C1=O)C
InChI:   InChI=1/C11H18O2/c1-9(2)10(3)5-6-11(9,4)8(13)7(10)12/h7,12H,5-6H2,1-4H3/t7-,10+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=78.6432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.263 g/mol  logS: -1.88913  SlogP: 1.7626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.647031  Sterimol/B1: 1.98328  Sterimol/B2: 3.21005  Sterimol/B3: 4.82216
  Sterimol/B4: 6.37018  Sterimol/L: 9.43525 
 
 Surface and Volume Properties
  Accessible surface: 356.663  Positive charged surface: 238.956  Negative charged surface: 117.707  Volume: 190.625
  Hydrophobic surface: 222.597  Hydrophilic surface: 134.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.