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AURORAFEINCHEMIE-ZINC00388662

 MMsINC code: MMs00446729
Type: Neutral
Formula: C12H20O2
SMILES:   O(C(=O)C)C1CC2CCC1(C)C2(C)C
InChI:   InChI=1/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=72.1863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.29 g/mol  logS: -2.80915  SlogP: 2.7643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.306702  Sterimol/B1: 3.62136  Sterimol/B2: 3.79126  Sterimol/B3: 4.28605
  Sterimol/B4: 4.38432  Sterimol/L: 11.224 
 
 Surface and Volume Properties
  Accessible surface: 404.608  Positive charged surface: 277.727  Negative charged surface: 126.88  Volume: 211.625
  Hydrophobic surface: 323.531  Hydrophilic surface: 81.077
 
 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.