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PUBCHEM-ZINC03793897

 MMsINC code: MMs03076338
Type: Neutral
Formula: C16H8N2O5
SMILES:   O1C2=CC(=O)C=3NC(=CC(=O)C=3C2=Nc2c1cccc2)C(O)=O
InChI:   InChI=1/C16H8N2O5/c19-9-5-8(16(21)22)18-14-10(20)6-12-15(13(9)14)17-7-3-1-2-4-11(7)23-12/h1-6H,(H,18,19)(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.249 g/mol  logS: -4.80681  SlogP: 1.013  Reactive groups: 1
 
 Topological Properties
  Globularity: 5.14334e-08  Sterimol/B1: 2.09717  Sterimol/B2: 2.09838  Sterimol/B3: 2.68996
  Sterimol/B4: 6.70931  Sterimol/L: 15.9987 
 
 Surface and Volume Properties
  Accessible surface: 485.158  Positive charged surface: 255.648  Negative charged surface: 229.51  Volume: 254.875
  Hydrophobic surface: 287.47  Hydrophilic surface: 197.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03076339
PUBCHEM-ZINC03793897