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ASINEX-ZINC00725046

 MMsINC code: MMs00153578
Type: Neutral
Formula: C22H16N2O6
SMILES:   OC(=O)c1ccc(cc1NC(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(O)=O
InChI:   InChI=1/C22H16N2O6/c25-19(13-4-2-1-3-5-13)23-16-9-6-14(7-10-16)20(26)24-18-12-15(21(27)28)8-11-17(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)=114.435 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: 0.0194369  Sterimol/B1: 2.99276  Sterimol/B2: 3.24932  Sterimol/B3: 4.97908
  Sterimol/B4: 5.65031  Sterimol/L: 21.2115 
 
 Surface and Volume Properties
  Accessible surface: 654.188  Positive charged surface: 350.606  Negative charged surface: 303.582  Volume: 358.625
  Hydrophobic surface: 408.006  Hydrophilic surface: 246.182
 
 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


MMs00153579
ASINEX-ZINC00725046