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PUBCHEM-ZINC04335802

 MMsINC code: MMs03114804
Type: Neutral
Formula: C28H24N2O6
SMILES:   O(C(=O)c1cc(OC)c(OC)cc1)c1ccc2c(cccc2)c1\C=N\NC(=O)c1ccc(OC)
cc1
InChI:   InChI=1/C28H24N2O6/c1-33-21-12-8-19(9-13-21)27(31)30-29-17-23-22-7-5-4-6-18(22)10-14-24(23)36-28(32)20-11-15-25(34-2)26(16-20)35-3/h4-17H,1-3H3,(H,30,31)/b29-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.508 g/mol  logS: -7.68123  SlogP: 4.8487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105448  Sterimol/B1: 1.97636  Sterimol/B2: 4.13986  Sterimol/B3: 5.36608
  Sterimol/B4: 12.4551  Sterimol/L: 18.0514 
 
 Surface and Volume Properties
  Accessible surface: 775.97  Positive charged surface: 523.381  Negative charged surface: 242.303  Volume: 455.125
  Hydrophobic surface: 680.534  Hydrophilic surface: 95.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.