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PUBCHEM-ZINC05828174

 MMsINC code: MMs03403729
Type: Neutral
Formula: C17H26O2
SMILES:   O(CC)C(=O)\C=C(/C=C/C1C(CCC=C1C)(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/h8-10,12,15H,6-7,11H2,1-5H3/b10-9+,13-12-/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=81.0237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.393 g/mol  logS: -5.6061  SlogP: 4.4345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14559  Sterimol/B1: 2.92955  Sterimol/B2: 4.18796  Sterimol/B3: 4.40299
  Sterimol/B4: 6.30714  Sterimol/L: 15.377 
 
 Surface and Volume Properties
  Accessible surface: 540.114  Positive charged surface: 377.357  Negative charged surface: 162.757  Volume: 290.25
  Hydrophobic surface: 441.633  Hydrophilic surface: 98.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.