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ENAMINE-ZINC03270812

 MMsINC code: MMs01342439
Type: Neutral
Formula: C12H18O2
SMILES:   OC12CC3(CC(C1)CC(C3)C2)C(=O)C
InChI:   InChI=1/C12H18O2/c1-8(13)11-3-9-2-10(4-11)6-12(14,5-9)7-11/h9-10,14H,2-7H2,1H3/t9-,10+,11+,12-

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Potential Energy
Epot(MMFF94)=44.3558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.274 g/mol  logS: -1.481  SlogP: 1.9067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.362987  Sterimol/B1: 3.62427  Sterimol/B2: 3.62499  Sterimol/B3: 3.87161
  Sterimol/B4: 4.22471  Sterimol/L: 10.5944 
 
 Surface and Volume Properties
  Accessible surface: 366.63  Positive charged surface: 265.291  Negative charged surface: 101.339  Volume: 196.25
  Hydrophobic surface: 293.228  Hydrophilic surface: 73.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.