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PUBCHEM-ZINC05178937

 MMsINC code: MMs03221119
Type: Neutral
Formula: C6H9NO5
SMILES:   O1C(C(O)CO)C(=O)C(=N)C1O
InChI:   InChI=1/C6H9NO5/c7-3-4(10)5(2(9)1-8)12-6(3)11/h2,5-9,11H,1H2/b7-3-/t2-,5+,6-/m0/s1

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Potential Energy
Epot(MMFF94)=58.994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.14 g/mol  logS: -0.01859  SlogP: -2.35433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165639  Sterimol/B1: 2.97899  Sterimol/B2: 3.33926  Sterimol/B3: 3.45865
  Sterimol/B4: 4.25251  Sterimol/L: 10.7221 
 
 Surface and Volume Properties
  Accessible surface: 343.399  Positive charged surface: 218.122  Negative charged surface: 125.277  Volume: 143.5
  Hydrophobic surface: 90.8883  Hydrophilic surface: 252.5107
 
 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.