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PUBCHEM-ZINC06584740

 MMsINC code: MMs03809479
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+/m0/s1

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Potential Energy
Epot(MMFF94)=17.7285 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: 0.0677439  Sterimol/B1: 2.56047  Sterimol/B2: 2.8333  Sterimol/B3: 3.04286
  Sterimol/B4: 5.94501  Sterimol/L: 12.563 
 
 Surface and Volume Properties
  Accessible surface: 377.925  Positive charged surface: 249.051  Negative charged surface: 128.875  Volume: 174.75
  Hydrophobic surface: 186.612  Hydrophilic surface: 191.313
 
 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.