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PUBCHEM-ZINC01022163

 MMsINC code: MMs02759249
Type: Neutral
Formula: C19H16N2O5
SMILES:   O(C)c1cc2c(cc(cc2)\C=N\NC(=O)c2cc(O)c(O)c(O)c2)cc1
InChI:   InChI=1/C19H16N2O5/c1-26-15-5-4-12-6-11(2-3-13(12)7-15)10-20-21-19(25)14-8-16(22)18(24)17(23)9-14/h2-10,22-24H,1H3,(H,21,25)/b20-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.346 g/mol  logS: -4.38056  SlogP: 2.7291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00249878  Sterimol/B1: 2.36154  Sterimol/B2: 2.38801  Sterimol/B3: 4.23919
  Sterimol/B4: 4.56224  Sterimol/L: 21.5756 
 
 Surface and Volume Properties
  Accessible surface: 623.768  Positive charged surface: 381.272  Negative charged surface: 231.425  Volume: 320.125
  Hydrophobic surface: 394.545  Hydrophilic surface: 229.223
 
 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


MMs02759250
PUBCHEM-ZINC01022163