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PUBCHEM-ZINC05455614

 MMsINC code: MMs03274493
Type: Neutral
Formula: C22H16N2O5
SMILES:   O1C2=C(C=C(/C(=N/c3ccc(cc3)C(O)=O)/C)C1=O)C(=O)N(c1c2cccc1)C
InChI:   InChI=1/C22H16N2O5/c1-12(23-14-9-7-13(8-10-14)21(26)27)16-11-17-19(29-22(16)28)15-5-3-4-6-18(15)24(2)20(17)25/h3-11H,1-2H3,(H,26,27)/b23-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.379 g/mol  logS: -5.80371  SlogP: 3.3481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243672  Sterimol/B1: 2.05723  Sterimol/B2: 4.02251  Sterimol/B3: 4.92353
  Sterimol/B4: 10.3081  Sterimol/L: 13.6513 
 
 Surface and Volume Properties
  Accessible surface: 606.906  Positive charged surface: 357.939  Negative charged surface: 248.967  Volume: 348.25
  Hydrophobic surface: 430.3  Hydrophilic surface: 176.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03274494
PUBCHEM-ZINC05455614