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PUBCHEM-ZINC06524714

 MMsINC code: MMs03782763
Type: Neutral
Formula: C9H9FN2O4
SMILES:   FC1=CC(OC1N1C=CC(=O)NC1=O)CO
InChI:   InChI=1/C9H9FN2O4/c10-6-3-5(4-13)16-8(6)12-2-1-7(14)11-9(12)15/h1-3,5,8,13H,4H2,(H,11,14,15)/t5-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=9.49711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.179 g/mol  logS: -1.17179  SlogP: -0.2686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.067781  Sterimol/B1: 2.54932  Sterimol/B2: 2.58012  Sterimol/B3: 3.3423
  Sterimol/B4: 5.83146  Sterimol/L: 12.0426 
 
 Surface and Volume Properties
  Accessible surface: 388.476  Positive charged surface: 231.608  Negative charged surface: 156.868  Volume: 183.75
  Hydrophobic surface: 199.885  Hydrophilic surface: 188.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.