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MDPI-ZINC04265200

 MMsINC code: MMs02185161
Type: Neutral
Formula: C24H18N2O5
SMILES:   OC=1c2c(N(C(=O)C=1/C(=N\c1cc(O)c(cc1)C(O)=O)/C)c1ccccc1)cccc
2
InChI:   InChI=1/C24H18N2O5/c1-14(25-15-11-12-18(24(30)31)20(27)13-15)21-22(28)17-9-5-6-10-19(17)26(23(21)29)16-7-3-2-4-8-16/h2-13,27-28H,1H3,(H,30,31)/b25-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.417 g/mol  logS: -5.48152  SlogP: 4.8304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651012  Sterimol/B1: 2.20197  Sterimol/B2: 5.80139  Sterimol/B3: 5.9144
  Sterimol/B4: 5.96193  Sterimol/L: 17.5137 
 
 Surface and Volume Properties
  Accessible surface: 665.476  Positive charged surface: 377.447  Negative charged surface: 288.029  Volume: 378.375
  Hydrophobic surface: 470.151  Hydrophilic surface: 195.325
 
 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


MMs02185162
MDPI-ZINC04265200