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ASINEX-ZINC00763022

 MMsINC code: MMs00157645
Type: Neutral
Formula: C22H12N2O6
SMILES:   Oc1ccccc1N1C(=O)c2c(cc3c(c2)C(=O)N(c2ccccc2O)C3=O)C1=O
InChI:   InChI=1/C22H12N2O6/c25-17-7-3-1-5-15(17)23-19(27)11-9-13-14(10-12(11)20(23)28)22(30)24(21(13)29)16-6-2-4-8-18(16)26/h1-10,25-26H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.479 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: 0.0410831  Sterimol/B1: 2.40104  Sterimol/B2: 3.68591  Sterimol/B3: 4.20114
  Sterimol/B4: 5.33061  Sterimol/L: 20.2458 
 
 Surface and Volume Properties
  Accessible surface: 625.933  Positive charged surface: 308.59  Negative charged surface: 317.343  Volume: 341.375
  Hydrophobic surface: 403.548  Hydrophilic surface: 222.385
 
 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.