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VITASM-ZINC04776559

MMsINC code: MMs03965025

Type: Neutral
Formula: C21H26N2O6
SMILES:   O(C)c1cc(ccc1OC)/C(=N/OCO\N=C(/C)\c1cc(OC)c(OC)cc1)/C
InChI:   InChI=1/C21H26N2O6/c1-14(16-7-9-18(24-3)20(11-16)26-5)22-28-13-29-23-15(2)17-8-10-19(25-4)21(12-17)27-6/h7-12H,13H2,1-6H3/b22-14-,23-15+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=160.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.447 g/mol  logS: -4.16588  SlogP: 3.8599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022895  Sterimol/B1: 2.26745  Sterimol/B2: 2.93898  Sterimol/B3: 4.2947
  Sterimol/B4: 9.78419  Sterimol/L: 21.917 
 
 Surface and Volume Properties
  Accessible surface: 746.568  Positive charged surface: 586.392  Negative charged surface: 160.176  Volume: 392.375
  Hydrophobic surface: 663.721  Hydrophilic surface: 82.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.