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ASINEX-ZINC03120959

MMsINC code: MMs00286311

Type: Neutral
Formula: C9H5NO8
SMILES:   OC(=O)c1cc(C(O)=O)c(nc1C(O)=O)C(O)=O
InChI:   InChI=1/C9H5NO8/c11-6(12)2-1-3(7(13)14)5(9(17)18)10-4(2)8(15)16/h1H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=69.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.138 g/mol  logS: -0.31018  SlogP: -0.1256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337124  Sterimol/B1: 2.7646  Sterimol/B2: 3.10577  Sterimol/B3: 3.16339
  Sterimol/B4: 6.00477  Sterimol/L: 10.5026 
 
 Surface and Volume Properties
  Accessible surface: 404.399  Positive charged surface: 215.487  Negative charged surface: 188.912  Volume: 185
  Hydrophobic surface: 34.8179  Hydrophilic surface: 369.5811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 9  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


MMs00286312
ASINEX-ZINC03120959