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PUBCHEM-ZINC05846642

 MMsINC code: MMs03414038
Type: Neutral
Formula: C14H10N2O5
SMILES:   OC(=O)c1ccccc1N=[N+]([O-])c1ccccc1C(O)=O
InChI:   InChI=1/C14H10N2O5/c17-13(18)9-5-1-3-7-11(9)15-16(21)12-8-4-2-6-10(12)14(19)20/h1-8H,(H,17,18)(H,19,20)/b16-15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.243 g/mol  logS: -3.54977  SlogP: 3.0087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254789  Sterimol/B1: 2.34604  Sterimol/B2: 3.70347  Sterimol/B3: 3.74505
  Sterimol/B4: 6.37337  Sterimol/L: 13.474 
 
 Surface and Volume Properties
  Accessible surface: 473.953  Positive charged surface: 247.531  Negative charged surface: 226.422  Volume: 246
  Hydrophobic surface: 296.125  Hydrophilic surface: 177.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03414039
PUBCHEM-ZINC05846642