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ASINEX-ZINC02116284

 MMsINC code: MMs00263938
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)=64.307 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: 0.046047  Sterimol/B1: 2.30534  Sterimol/B2: 4.13222  Sterimol/B3: 4.87451
  Sterimol/B4: 5.1562  Sterimol/L: 17.9716 
 
 Surface and Volume Properties
  Accessible surface: 584.208  Positive charged surface: 411.092  Negative charged surface: 173.116  Volume: 297.875
  Hydrophobic surface: 496.948  Hydrophilic surface: 87.26
 
 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.