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CHEMBRIDGE-ZINC01669831

MMsINC code: MMs00694917

Type: Neutral
Formula: C36H28N2O6
SMILES:   O(C)c1cc(ccc1NC(=O)c1cc2c(cc1O)cccc2)-c1cc(OC)c(NC(=O)c2cc3c
(cc2O)cccc3)cc1
InChI:   InChI=1/C36H28N2O6/c1-43-33-19-25(11-13-29(33)37-35(41)27-15-21-7-3-5-9-23(21)17-31(27)39)26-12-14-30(34(20-26)44-2)38-36(42)28-16-22-8-4-6-10-24(22)18-32(28)40/h3-20,39-40H,1-2H3,(H,37,41)(H,38,42)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=224.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 584.628 g/mol  logS: -10.8839  SlogP: 7.593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121021  Sterimol/B1: 2.37127  Sterimol/B2: 2.78257  Sterimol/B3: 3.98328
  Sterimol/B4: 9.71936  Sterimol/L: 28.9483 
 
 Surface and Volume Properties
  Accessible surface: 924.191  Positive charged surface: 554.564  Negative charged surface: 338.115  Volume: 544.625
  Hydrophobic surface: 773.908  Hydrophilic surface: 150.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.