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NCID-ZINC04684333

 MMsINC code: MMs02393419
Type: Neutral
Formula: C17H26O2
SMILES:   O(CC)C(=O)\C=C(/C=C/C=1C(CCCC=1C)(C)C)\C
InChI:   InChI=1/C17H26O2/c1-6-19-16(18)12-13(2)9-10-15-14(3)8-7-11-17(15,4)5/h9-10,12H,6-8,11H2,1-5H3/b10-9+,13-12-

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Potential Energy
Epot(MMFF94)=81.1775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.393 g/mol  logS: -5.74113  SlogP: 4.5786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134428  Sterimol/B1: 3.20605  Sterimol/B2: 3.55352  Sterimol/B3: 5.18819
  Sterimol/B4: 6.91516  Sterimol/L: 14.651 
 
 Surface and Volume Properties
  Accessible surface: 540.949  Positive charged surface: 384.5  Negative charged surface: 156.449  Volume: 289.125
  Hydrophobic surface: 455.784  Hydrophilic surface: 85.165
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.