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PUBCHEM-ZINC00009896

 MMsINC code: MMs02626418
Type: Neutral
Formula: C8H9BrN2O5
SMILES:   BrC1=CN(C2OC(OC2)CO)C(=O)NC1=O
InChI:   InChI=1/C8H9BrN2O5/c9-4-1-11(8(14)10-7(4)13)5-3-15-6(2-12)16-5/h1,5-6,12H,2-3H2,(H,10,13,14)/t5-,6-/m1/s1

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Potential Energy
Epot(MMFF94)=38.1185 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.073 g/mol  logS: -1.45918  SlogP: -0.4253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0950206  Sterimol/B1: 2.63544  Sterimol/B2: 2.80422  Sterimol/B3: 3.96217
  Sterimol/B4: 4.83476  Sterimol/L: 13.0105 
 
 Surface and Volume Properties
  Accessible surface: 413.608  Positive charged surface: 237.428  Negative charged surface: 176.18  Volume: 202.375
  Hydrophobic surface: 250.524  Hydrophilic surface: 163.084
 
 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.