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PUBCHEM-ZINC04096575

 MMsINC code: MMs03089976
Type: Neutral
Formula: C17H28O3
SMILES:   O1C(CC)(C)C1CC\C(=C/CC\C(=C/C(OC)=O)\C)\C
InChI:   InChI=1/C17H28O3/c1-6-17(4)15(20-17)11-10-13(2)8-7-9-14(3)12-16(18)19-5/h8,12,15H,6-7,9-11H2,1-5H3/b13-8+,14-12+/t15-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=70.5503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.408 g/mol  logS: -3.92015  SlogP: 4.1799  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0764176  Sterimol/B1: 2.44918  Sterimol/B2: 3.96845  Sterimol/B3: 4.56564
  Sterimol/B4: 6.9275  Sterimol/L: 17.6598 
 
 Surface and Volume Properties
  Accessible surface: 606.51  Positive charged surface: 432.689  Negative charged surface: 173.822  Volume: 310.5
  Hydrophobic surface: 515.681  Hydrophilic surface: 90.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.