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CHEMBLOCK-ZINC00059069

 MMsINC code: MMs00491388
Type: Neutral
Formula: C16H14N2O5
SMILES:   O1CCOc2c1cc(cc2)C(=O)N\N=C\c1ccc(O)cc1O
InChI:   InChI=1/C16H14N2O5/c19-12-3-1-11(13(20)8-12)9-17-18-16(21)10-2-4-14-15(7-10)23-6-5-22-14/h1-4,7-9,19-20H,5-6H2,(H,18,21)/b17-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.297 g/mol  logS: -3.06385  SlogP: 1.6329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00640383  Sterimol/B1: 2.9214  Sterimol/B2: 2.92268  Sterimol/B3: 2.94134
  Sterimol/B4: 5.15139  Sterimol/L: 19.2366 
 
 Surface and Volume Properties
  Accessible surface: 545.625  Positive charged surface: 362.533  Negative charged surface: 183.092  Volume: 279.75
  Hydrophobic surface: 372.21  Hydrophilic surface: 173.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00491389
CHEMBLOCK-ZINC00059069