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PUBCHEM-ZINC02531873

 MMsINC code: MMs02895433
Type: Neutral
Formula: C26H26N2O6
SMILES:   O(C(=O)c1ccc(OCCC)cc1)c1ccc(cc1OCC)\C=N\NC(=O)c1ccc(O)cc1
InChI:   InChI=1/C26H26N2O6/c1-3-15-33-22-12-8-20(9-13-22)26(31)34-23-14-5-18(16-24(23)32-4-2)17-27-28-25(30)19-6-10-21(29)11-7-19/h5-14,16-17,29H,3-4,15H2,1-2H3,(H,28,30)/b27-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.06 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.502 g/mol  logS: -6.24721  SlogP: 4.5628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193683  Sterimol/B1: 2.14735  Sterimol/B2: 3.28609  Sterimol/B3: 5.87569
  Sterimol/B4: 9.02222  Sterimol/L: 27.4308 
 
 Surface and Volume Properties
  Accessible surface: 838.497  Positive charged surface: 528.51  Negative charged surface: 309.987  Volume: 443.125
  Hydrophobic surface: 626.533  Hydrophilic surface: 211.964
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.