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PUBCHEM-ZINC05758549

 MMsINC code: MMs03372974
Type: Ionized
Formula: C16H24O4-2
SMILES:   O=C([O-])/C(/C(=C\C(=O)[O-])/C)=C\CC(CCCC(C)C)C
InChI:   InChI=1/C16H26O4/c1-11(2)6-5-7-12(3)8-9-14(16(19)20)13(4)10-15(17)18/h9-12H,5-8H2,1-4H3,(H,17,18)(H,19,20)/p-2/b13-10+,14-9-/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=50.0976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.364 g/mol  logS: -5.89732  SlogP: 1.2114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059269  Sterimol/B1: 3.41212  Sterimol/B2: 3.83305  Sterimol/B3: 4.60276
  Sterimol/B4: 4.73301  Sterimol/L: 18.2226 
 
 Surface and Volume Properties
  Accessible surface: 570.905  Positive charged surface: 344.37  Negative charged surface: 226.535  Volume: 295.125
  Hydrophobic surface: 343.127  Hydrophilic surface: 227.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs03372973
PUBCHEM-ZINC05758549