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ASINEX-ZINC05018775

 MMsINC code: MMs00437444
Type: Neutral
Formula: C13H10N2O6
SMILES:   O=C/1N(CC(O)=O)C(=O)N\C\1=C\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C13H10N2O6/c16-10(17)6-15-11(18)9(14-13(15)21)5-7-1-3-8(4-2-7)12(19)20/h1-5H,6H2,(H,14,21)(H,16,17)(H,19,20)/b9-5+

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Potential Energy
Epot(MMFF94)=40.7969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.231 g/mol  logS: -2.339  SlogP: 0.3621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438041  Sterimol/B1: 2.87791  Sterimol/B2: 2.91838  Sterimol/B3: 3.32808
  Sterimol/B4: 6.5318  Sterimol/L: 13.8748 
 
 Surface and Volume Properties
  Accessible surface: 481.869  Positive charged surface: 275.997  Negative charged surface: 205.872  Volume: 239.5
  Hydrophobic surface: 188.758  Hydrophilic surface: 293.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00437445
ASINEX-ZINC05018775