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PUBCHEM-ZINC06388025

 MMsINC code: MMs03701060
Type: Neutral
Formula: C22H22N2O6
SMILES:   Oc1cc2c(nc3c(CN4C3=CC(C(O)(CC)C(O)=O)=C(CO)C4=O)c2CC)cc1
InChI:   InChI=1/C22H22N2O6/c1-3-12-13-7-11(26)5-6-17(13)23-19-14(12)9-24-18(19)8-16(15(10-25)20(24)27)22(30,4-2)21(28)29/h5-8,25-26,30H,3-4,9-10H2,1-2H3,(H,28,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=212.947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.426 g/mol  logS: -4.28102  SlogP: 1.98047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423996  Sterimol/B1: 2.39788  Sterimol/B2: 2.60292  Sterimol/B3: 4.94226
  Sterimol/B4: 8.06392  Sterimol/L: 17.1969 
 
 Surface and Volume Properties
  Accessible surface: 618.289  Positive charged surface: 400.113  Negative charged surface: 213.899  Volume: 363.25
  Hydrophobic surface: 341.421  Hydrophilic surface: 276.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03701061
PUBCHEM-ZINC06388025