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PUBCHEM-ZINC04577542

 MMsINC code: MMs03137142
Type: Neutral
Formula: C26H34N2O8
SMILES:   O1CCOc2cc(ccc2OCCOCCOc2c(OCC1)cc(cc2)/C(=N/O)/CC)/C(=N\O)/CC
InChI:   InChI=1/C26H34N2O8/c1-3-21(27-29)19-5-7-23-25(17-19)35-15-11-32-12-16-36-26-18-20(22(4-2)28-30)6-8-24(26)34-14-10-31-9-13-33-23/h5-8,17-18,29-30H,3-4,9-16H2,1-2H3/b27-21-,28-22+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=197.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.564 g/mol  logS: -4.47338  SlogP: 4.1254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0281485  Sterimol/B1: 2.36468  Sterimol/B2: 4.17973  Sterimol/B3: 5.01371
  Sterimol/B4: 7.67059  Sterimol/L: 23.66 
 
 Surface and Volume Properties
  Accessible surface: 829.913  Positive charged surface: 628.083  Negative charged surface: 201.83  Volume: 478.625
  Hydrophobic surface: 628.537  Hydrophilic surface: 201.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 10  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.