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PUBCHEM-ZINC05650486

 MMsINC code: MMs03336775
Type: Neutral
Formula: C17H30O2
SMILES:   O(CC)C(=O)\C=C(/C=C\CC(CCCC(C)C)C)\C
InChI:   InChI=1/C17H30O2/c1-6-19-17(18)13-16(5)12-8-11-15(4)10-7-9-14(2)3/h8,12-15H,6-7,9-11H2,1-5H3/b12-8-,16-13-/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=56.7094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.425 g/mol  logS: -6.73743  SlogP: 4.9045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127333  Sterimol/B1: 2.21362  Sterimol/B2: 4.04462  Sterimol/B3: 4.27941
  Sterimol/B4: 9.3455  Sterimol/L: 14.7897 
 
 Surface and Volume Properties
  Accessible surface: 593.599  Positive charged surface: 432.59  Negative charged surface: 161.009  Volume: 307.75
  Hydrophobic surface: 476.844  Hydrophilic surface: 116.755
 
 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.