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CHEMBLOCK-ZINC00758695

 MMsINC code: MMs00509275
Type: Neutral
Formula: C22H16N2O6
SMILES:   OC(=O)c1ccc(NC(=O)c2ccc(cc2)C(=O)Nc2ccc(cc2)C(O)=O)cc1
InChI:   InChI=1/C22H16N2O6/c25-19(23-17-9-5-15(6-10-17)21(27)28)13-1-2-14(4-3-13)20(26)24-18-11-7-16(8-12-18)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)=114.74 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: 0.011466  Sterimol/B1: 2.42034  Sterimol/B2: 2.78109  Sterimol/B3: 3.00472
  Sterimol/B4: 5.70467  Sterimol/L: 24.2214 
 
 Surface and Volume Properties
  Accessible surface: 667.397  Positive charged surface: 352.49  Negative charged surface: 314.907  Volume: 359
  Hydrophobic surface: 400.226  Hydrophilic surface: 267.171
 
 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


MMs00509276
CHEMBLOCK-ZINC00758695