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NCID-ZINC05372835

 MMsINC code: MMs02456562
Type: Neutral
Formula: C6H9NO6
SMILES:   O1C(=O)C(O)\C(=N/O)\C1C(O)CO
InChI:   InChI=1/C6H9NO6/c8-1-2(9)5-3(7-12)4(10)6(11)13-5/h2,4-5,8-10,12H,1H2/b7-3-/t2-,4+,5+/m1/s1

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Potential Energy
Epot(MMFF94)=61.432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.139 g/mol  logS: 0.3135  SlogP: -2.5439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130395  Sterimol/B1: 2.80477  Sterimol/B2: 3.67445  Sterimol/B3: 3.96342
  Sterimol/B4: 5.65726  Sterimol/L: 11.0538 
 
 Surface and Volume Properties
  Accessible surface: 352.677  Positive charged surface: 220.844  Negative charged surface: 131.833  Volume: 151
  Hydrophobic surface: 83.6661  Hydrophilic surface: 269.0109
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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: no related molecules available.