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CHEMBLOCK-ZINC00754749

 MMsINC code: MMs00509222
Type: Neutral
Formula: C22H16N2O6
SMILES:   OC(=O)c1ccc(NC(=O)c2cc(ccc2)C(=O)Nc2ccc(cc2)C(O)=O)cc1
InChI:   InChI=1/C22H16N2O6/c25-19(23-17-8-4-13(5-9-17)21(27)28)15-2-1-3-16(12-15)20(26)24-18-10-6-14(7-11-18)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)=112.189 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: 0.0124646  Sterimol/B1: 2.56135  Sterimol/B2: 2.77882  Sterimol/B3: 2.94136
  Sterimol/B4: 7.91351  Sterimol/L: 22.4792 
 
 Surface and Volume Properties
  Accessible surface: 666.924  Positive charged surface: 352.103  Negative charged surface: 314.821  Volume: 359.5
  Hydrophobic surface: 401.888  Hydrophilic surface: 265.036
 
 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


MMs00509223
CHEMBLOCK-ZINC00754749