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NCID-ZINC01649251

 MMsINC code: MMs02289300
Type: Ionized
Formula: C14H20O6-2
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)/p-2/b11-5-,12-6-

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Potential Energy
Epot(MMFF94)=28.9281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.308 g/mol  logS: -1.91388  SlogP: -1.3358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742133  Sterimol/B1: 2.8683  Sterimol/B2: 3.50461  Sterimol/B3: 5.13133
  Sterimol/B4: 5.25776  Sterimol/L: 17.5834 
 
 Surface and Volume Properties
  Accessible surface: 562.339  Positive charged surface: 353.368  Negative charged surface: 208.971  Volume: 275.375
  Hydrophobic surface: 290.914  Hydrophilic surface: 271.425
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs02289299
NCID-ZINC01649251