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CHEMBLOCK-ZINC00754749

 MMsINC code: MMs00509223
Type: Ionized
Formula: C22H14N2O6-2
SMILES:   O=C(Nc1ccc(cc1)C(=O)[O-])c1cc(ccc1)C(=O)Nc1ccc(cc1)C(=O)[O-]
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)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.362 g/mol  logS: -5.78456  SlogP: 0.9182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197489  Sterimol/B1: 2.57307  Sterimol/B2: 2.98885  Sterimol/B3: 2.99753
  Sterimol/B4: 6.71921  Sterimol/L: 23.407 
 
 Surface and Volume Properties
  Accessible surface: 661.308  Positive charged surface: 293.346  Negative charged surface: 367.963  Volume: 358.625
  Hydrophobic surface: 404.477  Hydrophilic surface: 256.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs00509222
CHEMBLOCK-ZINC00754749