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PUBCHEM-ZINC05758549

 MMsINC code: MMs03372973
Type: Neutral
Formula: C16H26O4
SMILES:   OC(=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)/b13-10+,14-9-/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=47.7102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.38 g/mol  logS: -5.37642  SlogP: 3.8808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0752872  Sterimol/B1: 3.11408  Sterimol/B2: 3.29804  Sterimol/B3: 4.27374
  Sterimol/B4: 5.13829  Sterimol/L: 18.1399 
 
 Surface and Volume Properties
  Accessible surface: 569.839  Positive charged surface: 383.394  Negative charged surface: 186.446  Volume: 298.25
  Hydrophobic surface: 341.96  Hydrophilic surface: 227.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03372974
PUBCHEM-ZINC05758549