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PUBCHEM-ZINC05502164

 MMsINC code: MMs03289339
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+/m0/s1

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Potential Energy
Epot(MMFF94)=62.5763 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: 0.14903  Sterimol/B1: 3.13431  Sterimol/B2: 3.44437  Sterimol/B3: 4.3058
  Sterimol/B4: 4.73509  Sterimol/L: 10.4883 
 
 Surface and Volume Properties
  Accessible surface: 354.159  Positive charged surface: 227.076  Negative charged surface: 127.083  Volume: 150.875
  Hydrophobic surface: 91.0491  Hydrophilic surface: 263.1099
 
 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.