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NCID-ZINC05372831

 MMsINC code: MMs02456560
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)=73.5847 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: 0.131833  Sterimol/B1: 3.00862  Sterimol/B2: 3.14705  Sterimol/B3: 3.52218
  Sterimol/B4: 5.8735  Sterimol/L: 10.2364 
 
 Surface and Volume Properties
  Accessible surface: 349.244  Positive charged surface: 228.81  Negative charged surface: 120.434  Volume: 148.625
  Hydrophobic surface: 87.5315  Hydrophilic surface: 261.7125
 
 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.