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PUBCHEM-ZINC02567764

 MMsINC code: MMs02902241
Type: Neutral
Formula: C11H18O2
SMILES:   O(C=O)C1CC2CCC1(C)C2(C)C
InChI:   InChI=1/C11H18O2/c1-10(2)8-4-5-11(10,3)9(6-8)13-7-12/h7-9H,4-6H2,1-3H3/t8-,9-,11+/m0/s1

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Potential Energy
Epot(MMFF94)=74.3476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.263 g/mol  logS: -2.69807  SlogP: 2.3742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.497424  Sterimol/B1: 2.48055  Sterimol/B2: 2.50887  Sterimol/B3: 5.57176
  Sterimol/B4: 5.6096  Sterimol/L: 10.3987 
 
 Surface and Volume Properties
  Accessible surface: 377.104  Positive charged surface: 260.449  Negative charged surface: 116.655  Volume: 194.25
  Hydrophobic surface: 258.687  Hydrophilic surface: 118.417
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.