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PUBCHEM-ZINC06491656

 MMsINC code: MMs03765274
Type: Ionized
Formula: C16H29O3-
SMILES:   O(C(CCCC(CCC\C(=C/C(=O)[O-])\C)C)(C)C)C
InChI:   InChI=1/C16H30O3/c1-13(10-7-11-16(3,4)19-5)8-6-9-14(2)12-15(17)18/h12-13H,6-11H2,1-5H3,(H,17,18)/p-1/b14-12+/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=37.7552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.405 g/mol  logS: -4.65512  SlogP: 3.0843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503582  Sterimol/B1: 2.27666  Sterimol/B2: 3.30017  Sterimol/B3: 3.74534
  Sterimol/B4: 5.70512  Sterimol/L: 18.5079 
 
 Surface and Volume Properties
  Accessible surface: 587.393  Positive charged surface: 424.076  Negative charged surface: 163.316  Volume: 304.875
  Hydrophobic surface: 432.932  Hydrophilic surface: 154.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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:


MMs03765273
PUBCHEM-ZINC06491656