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AURORAFEINCHEMIE-ZINC03882819

 MMsINC code: MMs00457686
Type: Neutral
Formula: C12H18O
SMILES:   O=C1CC2C(CC1C)C1CC2CC1
InChI:   InChI=1/C12H18O/c1-7-4-10-8-2-3-9(5-8)11(10)6-12(7)13/h7-11H,2-6H2,1H3/t7-,8-,9+,10+,11+/m1/s1

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Potential Energy
Epot(MMFF94)=70.1461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.275 g/mol  logS: -3.32712  SlogP: 2.6477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.320343  Sterimol/B1: 2.54012  Sterimol/B2: 2.7471  Sterimol/B3: 4.5836
  Sterimol/B4: 5.14657  Sterimol/L: 9.80639 
 
 Surface and Volume Properties
  Accessible surface: 370.636  Positive charged surface: 260.402  Negative charged surface: 110.234  Volume: 190.875
  Hydrophobic surface: 310.2  Hydrophilic surface: 60.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.