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PUBCHEM-ZINC02559096

 MMsINC code: MMs02900941
Type: Neutral
Formula: C12H18O
SMILES:   O=CCCC=1C2CC(CC=1)C2(C)C
InChI:   InChI=1/C12H18O/c1-12(2)10-6-5-9(4-3-7-13)11(12)8-10/h5,7,10-11H,3-4,6,8H2,1-2H3/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=52.3671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.275 g/mol  logS: -2.91598  SlogP: 2.9579  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.230707  Sterimol/B1: 2.15021  Sterimol/B2: 4.01834  Sterimol/B3: 4.04954
  Sterimol/B4: 5.45199  Sterimol/L: 12.296 
 
 Surface and Volume Properties
  Accessible surface: 396.105  Positive charged surface: 228.684  Negative charged surface: 97.8132  Volume: 198.125
  Hydrophobic surface: 290.16  Hydrophilic surface: 105.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.