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CHEMDIV-ZINC00240936

MMsINC code: MMs00845285

Type: Tautomer
Formula: C10H10N2O4
SMILES:   OC(=O)c1ccc(NC(=O)\C=C(\O)/N)cc1
InChI:   InChI=1/C10H10N2O4/c11-8(13)5-9(14)12-7-3-1-6(2-4-7)10(15)16/h1-5,13H,11H2,(H,12,14)(H,15,16)/b8-5+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.0954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.2 g/mol  logS: -1.48359  SlogP: 0.6814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320621  Sterimol/B1: 2.21175  Sterimol/B2: 2.51942  Sterimol/B3: 3.39154
  Sterimol/B4: 5.04586  Sterimol/L: 15.0895 
 
 Surface and Volume Properties
  Accessible surface: 425.491  Positive charged surface: 254.374  Negative charged surface: 171.117  Volume: 193.75
  Hydrophobic surface: 190.626  Hydrophilic surface: 234.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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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MMs00845284
CHEMDIV-ZINC00240936