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PUBCHEM-ZINC05825399

 MMsINC code: MMs03402552
Type: Neutral
Formula: C17H28O
SMILES:   O=C(\C=C/C(C)C)CC\C=C(/CCC=C(C)C)\C
InChI:   InChI=1/C17H28O/c1-14(2)8-6-9-16(5)10-7-11-17(18)13-12-15(3)4/h8,10,12-13,15H,6-7,9,11H2,1-5H3/b13-12-,16-10-

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Potential Energy
Epot(MMFF94)=66.1068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.41 g/mol  logS: -5.18059  SlogP: 5.2406  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10204  Sterimol/B1: 2.45688  Sterimol/B2: 4.86944  Sterimol/B3: 5.36618
  Sterimol/B4: 5.94911  Sterimol/L: 13.8012 
 
 Surface and Volume Properties
  Accessible surface: 563.012  Positive charged surface: 399.089  Negative charged surface: 163.923  Volume: 298.875
  Hydrophobic surface: 481.432  Hydrophilic surface: 81.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.