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ASINEX-ZINC00639457

 MMsINC code: MMs00144532
Type: Neutral
Formula: C22H12N2O6
SMILES:   Oc1ccc(N2C(=O)c3c(cc4c(c3)C(=O)N(C4=O)c3ccc(O)cc3)C2=O)cc1
InChI:   InChI=1/C22H12N2O6/c25-13-5-1-11(2-6-13)23-19(27)15-9-17-18(10-16(15)20(23)28)22(30)24(21(17)29)12-3-7-14(26)8-4-12/h1-10,25-26H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.346 g/mol  logS: -5.4084  SlogP: 2.699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0012288  Sterimol/B1: 2.09891  Sterimol/B2: 2.19275  Sterimol/B3: 2.79479
  Sterimol/B4: 5.1998  Sterimol/L: 21.3898 
 
 Surface and Volume Properties
  Accessible surface: 611.953  Positive charged surface: 319.327  Negative charged surface: 292.626  Volume: 339.625
  Hydrophobic surface: 367.174  Hydrophilic surface: 244.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.