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PUBCHEM-ZINC03581670

 MMsINC code: MMs03017070
Type: Neutral
Formula: C8H10N2O5
SMILES:   O1C(OCC1N1C=CC(=O)NC1=O)CO
InChI:   InChI=1/C8H10N2O5/c11-3-7-14-4-6(15-7)10-2-1-5(12)9-8(10)13/h1-2,6-7,11H,3-4H2,(H,9,12,13)/t6-,7-/m1/s1

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Potential Energy
Epot(MMFF94)=26.1013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.177 g/mol  logS: -0.3001  SlogP: -1.2568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962225  Sterimol/B1: 2.51936  Sterimol/B2: 3.43952  Sterimol/B3: 3.95076
  Sterimol/B4: 4.23969  Sterimol/L: 12.019 
 
 Surface and Volume Properties
  Accessible surface: 378.076  Positive charged surface: 262.174  Negative charged surface: 115.903  Volume: 177.25
  Hydrophobic surface: 206.441  Hydrophilic surface: 171.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.