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PUBCHEM-ZINC05765692

 MMsINC code: MMs03379174
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-/m0/s1

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Potential Energy
Epot(MMFF94)=52.3194 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: 0.257527  Sterimol/B1: 2.4009  Sterimol/B2: 3.42545  Sterimol/B3: 3.96474
  Sterimol/B4: 6.09554  Sterimol/L: 11.3493 
 
 Surface and Volume Properties
  Accessible surface: 386.979  Positive charged surface: 218.481  Negative charged surface: 94.0257  Volume: 198.5
  Hydrophobic surface: 284.452  Hydrophilic surface: 102.527
 
 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.