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PUBCHEM-ZINC02531823

 MMsINC code: MMs02895389
Type: Neutral
Formula: C29H26N2O6
SMILES:   O(C(=O)c1ccc(OCC)cc1)c1ccc(cc1OCC)\C=N\NC(=O)c1cc2c(cc1O)ccc
c2
InChI:   InChI=1/C29H26N2O6/c1-3-35-23-12-10-20(11-13-23)29(34)37-26-14-9-19(15-27(26)36-4-2)18-30-31-28(33)24-16-21-7-5-6-8-22(21)17-25(24)32/h5-18,32H,3-4H2,1-2H3,(H,31,33)/b30-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.535 g/mol  logS: -7.92332  SlogP: 5.3259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0136884  Sterimol/B1: 2.57832  Sterimol/B2: 3.88884  Sterimol/B3: 4.67626
  Sterimol/B4: 8.86244  Sterimol/L: 27.5248 
 
 Surface and Volume Properties
  Accessible surface: 868.126  Positive charged surface: 530.718  Negative charged surface: 325.758  Volume: 471.875
  Hydrophobic surface: 674.905  Hydrophilic surface: 193.221
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.