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ASINEX-ZINC00251651

 MMsINC code: MMs00099813
Type: Neutral
Formula: C8H8N2O4
SMILES:   OC(=O)CNC(=O)c1cc([O-])c[nH+]c1
InChI:   InChI=1/C8H8N2O4/c11-6-1-5(2-9-3-6)8(14)10-4-7(12)13/h1-3,11H,4H2,(H,10,14)(H,12,13)

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Potential Energy
Epot(MMFF94)=32.0729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.162 g/mol  logS: -0.14282  SlogP: -0.5411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00790208  Sterimol/B1: 2.37495  Sterimol/B2: 2.37517  Sterimol/B3: 2.66639
  Sterimol/B4: 5.00069  Sterimol/L: 13.663 
 
 Surface and Volume Properties
  Accessible surface: 377.711  Positive charged surface: 230.023  Negative charged surface: 147.688  Volume: 166.875
  Hydrophobic surface: 117.841  Hydrophilic surface: 259.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 1
  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


MMs00099814
ASINEX-ZINC00251651