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PUBCHEM-ZINC02531620

 MMsINC code: MMs02895204
Type: Neutral
Formula: C29H26N2O6
SMILES:   O(C(=O)c1ccc(OCCC)cc1)c1ccc(cc1OC)\C=N\NC(=O)c1cc2c(cc1O)ccc
c2
InChI:   InChI=1/C29H26N2O6/c1-3-14-36-23-11-9-20(10-12-23)29(34)37-26-13-8-19(15-27(26)35-2)18-30-31-28(33)24-16-21-6-4-5-7-22(21)17-25(24)32/h4-13,15-18,32H,3,14H2,1-2H3,(H,31,33)/b30-18+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.535 g/mol  logS: -7.79788  SlogP: 5.3259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0147048  Sterimol/B1: 2.16057  Sterimol/B2: 4.20752  Sterimol/B3: 5.86615
  Sterimol/B4: 7.54635  Sterimol/L: 28.8743 
 
 Surface and Volume Properties
  Accessible surface: 871.075  Positive charged surface: 543.099  Negative charged surface: 317.406  Volume: 472.25
  Hydrophobic surface: 695.572  Hydrophilic surface: 175.503
 
 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.