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NCID-ZINC05724131

 MMsINC code: MMs02490921
Type: Neutral
Formula: C19H16N2O5
SMILES:   O1C(=NC(\C=N\C(Cc2ccc(O)cc2)C(O)=O)C1=O)c1ccccc1
InChI:   InChI=1/C19H16N2O5/c22-14-8-6-12(7-9-14)10-15(18(23)24)20-11-16-19(25)26-17(21-16)13-4-2-1-3-5-13/h1-9,11,15-16,22H,10H2,(H,23,24)/b20-11+/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.346 g/mol  logS: -4.30832  SlogP: 1.83087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187679  Sterimol/B1: 2.13571  Sterimol/B2: 5.98806  Sterimol/B3: 6.38517
  Sterimol/B4: 6.41615  Sterimol/L: 13.9251 
 
 Surface and Volume Properties
  Accessible surface: 584.713  Positive charged surface: 331.168  Negative charged surface: 253.545  Volume: 321.375
  Hydrophobic surface: 367.704  Hydrophilic surface: 217.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02490922
NCID-ZINC05724131