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PUBCHEM-ZINC02018790

 MMsINC code: MMs02854417
Type: Neutral
Formula: C11H18O
SMILES:   O=C1C2(CCC(C1(C)C)C2C)C
InChI:   InChI=1/C11H18O/c1-7-8-5-6-11(7,4)9(12)10(8,2)3/h7-8H,5-6H2,1-4H3/t7-,8+,11-/m0/s1

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Potential Energy
Epot(MMFF94)=65.4244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 166.264 g/mol  logS: -1.97359  SlogP: 2.6477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.449792  Sterimol/B1: 2.36721  Sterimol/B2: 2.9752  Sterimol/B3: 5.05446
  Sterimol/B4: 5.08173  Sterimol/L: 9.14041 
 
 Surface and Volume Properties
  Accessible surface: 358.54  Positive charged surface: 240.114  Negative charged surface: 118.426  Volume: 185.375
  Hydrophobic surface: 257.981  Hydrophilic surface: 100.559
 
 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.