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PUBCHEM-ZINC06273155

 MMsINC code: MMs03651984
Type: Neutral
Formula: C17H28O
SMILES:   O(C)C1(CC2CCC1(C)C2(C)C)C#CCCCC
InChI:   InChI=1/C17H28O/c1-6-7-8-9-11-17(18-5)13-14-10-12-16(17,4)15(14,2)3/h14H,6-8,10,12-13H2,1-5H3/t14-,16-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=92.3375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.41 g/mol  logS: -5.33097  SlogP: 4.41141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143304  Sterimol/B1: 3.21701  Sterimol/B2: 4.06084  Sterimol/B3: 4.5381
  Sterimol/B4: 6.09612  Sterimol/L: 14.817 
 
 Surface and Volume Properties
  Accessible surface: 513.992  Positive charged surface: 404.706  Negative charged surface: 109.286  Volume: 284.5
  Hydrophobic surface: 441.218  Hydrophilic surface: 72.774
 
 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.