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CHEMBLOCK-ZINC01055783

 MMsINC code: MMs00511219
Type: Neutral
Formula: C22H16N2O4
SMILES:   o1c2c(nc1-c1ccc(\N=C\c3cc(ccc3O)C(O)=O)cc1)c(ccc2)C
InChI:   InChI=1/C22H16N2O4/c1-13-3-2-4-19-20(13)24-21(28-19)14-5-8-17(9-6-14)23-12-16-11-15(22(26)27)7-10-18(16)25/h2-12,25H,1H3,(H,26,27)/b23-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.38 g/mol  logS: -6.39321  SlogP: 4.95762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141438  Sterimol/B1: 2.10758  Sterimol/B2: 2.5705  Sterimol/B3: 3.68628
  Sterimol/B4: 6.83869  Sterimol/L: 20.9756 
 
 Surface and Volume Properties
  Accessible surface: 648.737  Positive charged surface: 380.263  Negative charged surface: 268.474  Volume: 346.125
  Hydrophobic surface: 469.722  Hydrophilic surface: 179.015
 
 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


MMs00511220
CHEMBLOCK-ZINC01055783