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PUBCHEM-ZINC02543694

 MMsINC code: MMs02897656
Type: Neutral
Formula: C26H20N2O6
SMILES:   O(C(=O)c1ccc(OC)cc1)c1ccc2c(cccc2)c1\C=N\NC(=O)c1ccc(O)cc1O
InChI:   InChI=1/C26H20N2O6/c1-33-19-10-6-17(7-11-19)26(32)34-24-13-8-16-4-2-3-5-20(16)22(24)15-27-28-25(31)21-12-9-18(29)14-23(21)30/h2-15,29-30H,1H3,(H,28,31)/b27-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.454 g/mol  logS: -6.85657  SlogP: 4.2427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463902  Sterimol/B1: 2.29427  Sterimol/B2: 2.33477  Sterimol/B3: 4.91606
  Sterimol/B4: 11.3097  Sterimol/L: 17.1931 
 
 Surface and Volume Properties
  Accessible surface: 703.415  Positive charged surface: 432.605  Negative charged surface: 258.873  Volume: 418
  Hydrophobic surface: 549.696  Hydrophilic surface: 153.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.