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NCID-ZINC01649251

 MMsINC code: MMs02289299
Type: Neutral
Formula: C14H22O6
SMILES:   OCC\C(=C\CCCC\C=C(\CCO)/C(O)=O)\C(O)=O
InChI:   InChI=1/C14H22O6/c15-9-7-11(13(17)18)5-3-1-2-4-6-12(8-10-16)14(19)20/h5-6,15-16H,1-4,7-10H2,(H,17,18)(H,19,20)/b11-5-,12-6-

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Potential Energy
Epot(MMFF94)=29.0692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.324 g/mol  logS: -1.39298  SlogP: 1.3336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880247  Sterimol/B1: 2.37553  Sterimol/B2: 4.69003  Sterimol/B3: 4.82137
  Sterimol/B4: 5.22821  Sterimol/L: 16.752 
 
 Surface and Volume Properties
  Accessible surface: 574.541  Positive charged surface: 398.145  Negative charged surface: 176.396  Volume: 277.375
  Hydrophobic surface: 289.739  Hydrophilic surface: 284.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02289300
NCID-ZINC01649251