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ASINEX-ZINC00754639

 MMsINC code: MMs00157043
Type: Neutral
Formula: C22H16N2O6
SMILES:   OC(=O)c1ccccc1NC(=O)c1ccc(cc1)C(=O)Nc1ccccc1C(O)=O
InChI:   InChI=1/C22H16N2O6/c25-19(23-17-7-3-1-5-15(17)21(27)28)13-9-11-14(12-10-13)20(26)24-18-8-4-2-6-16(18)22(29)30/h1-12H,(H,23,25)(H,24,26)(H,27,28)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.378 g/mol  logS: -5.26366  SlogP: 3.5876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00725172  Sterimol/B1: 2.40995  Sterimol/B2: 2.82068  Sterimol/B3: 4.63072
  Sterimol/B4: 5.65969  Sterimol/L: 20.5256 
 
 Surface and Volume Properties
  Accessible surface: 643.263  Positive charged surface: 354.353  Negative charged surface: 288.91  Volume: 357.75
  Hydrophobic surface: 415.346  Hydrophilic surface: 227.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs00157044
ASINEX-ZINC00754639