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PUBCHEM-ZINC06273160

 MMsINC code: MMs03651988
Type: Neutral
Formula: C17H28O
SMILES:   O(C)C1(C2CC(C1)C(C)(C)C2C)C#CCCCC
InChI:   InChI=1/C17H28O/c1-6-7-8-9-10-17(18-5)12-14-11-15(17)13(2)16(14,3)4/h13-15H,6-8,11-12H2,1-5H3/t13-,14+,15+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=88.4745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.41 g/mol  logS: -5.64442  SlogP: 4.26731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985819  Sterimol/B1: 2.8952  Sterimol/B2: 3.29897  Sterimol/B3: 4.63096
  Sterimol/B4: 5.53092  Sterimol/L: 15.8035 
 
 Surface and Volume Properties
  Accessible surface: 527.475  Positive charged surface: 411.963  Negative charged surface: 115.513  Volume: 287.625
  Hydrophobic surface: 441.975  Hydrophilic surface: 85.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.