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CHEMBLOCK-ZINC04626298

 MMsINC code: MMs00566278
Type: Neutral
Formula: C22H22N2O6
SMILES:   O1c2[nH]nc(c2C(CC1=O)c1cc(OC)c(OC)c(OC)c1)-c1ccc(OC)cc1
InChI:   InChI=1/C22H22N2O6/c1-26-14-7-5-12(6-8-14)20-19-15(11-18(25)30-22(19)24-23-20)13-9-16(27-2)21(29-4)17(10-13)28-3/h5-10,15H,11H2,1-4H3,(H,23,24)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -5.19503  SlogP: 3.5521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.410903  Sterimol/B1: 2.41927  Sterimol/B2: 4.53091  Sterimol/B3: 5.2471
  Sterimol/B4: 8.5843  Sterimol/L: 13.5863 
 
 Surface and Volume Properties
  Accessible surface: 607.371  Positive charged surface: 444.15  Negative charged surface: 163.221  Volume: 373.375
  Hydrophobic surface: 450.695  Hydrophilic surface: 156.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.