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NCID-ZINC05004783

 MMsINC code: MMs02427031
Type: Neutral
Formula: C13H18N2O6
SMILES:   OC(C(O)C(O)\C=N/NC(=O)c1ccccc1)C(O)CO
InChI:   InChI=1/C13H18N2O6/c16-7-10(18)12(20)11(19)9(17)6-14-15-13(21)8-4-2-1-3-5-8/h1-6,9-12,16-20H,7H2,(H,15,21)/b14-6-/t9-,10+,11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=138.271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.295 g/mol  logS: -0.75755  SlogP: -2.1619  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0622799  Sterimol/B1: 2.37539  Sterimol/B2: 3.31396  Sterimol/B3: 4.00313
  Sterimol/B4: 7.17703  Sterimol/L: 16.2477 
 
 Surface and Volume Properties
  Accessible surface: 534.548  Positive charged surface: 326.175  Negative charged surface: 208.372  Volume: 268.25
  Hydrophobic surface: 276.542  Hydrophilic surface: 258.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.