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PUBCHEM-ZINC01574058

 MMsINC code: MMs02814982
Type: Neutral
Formula: C22H20N2O6
SMILES:   O1CC2=C(C=C3N(Cc4c3nc3cc(OC)c(OC)cc3c4)C2=O)C(O)(CC)C1=O
InChI:   InChI=1/C22H20N2O6/c1-4-22(27)14-7-16-19-12(9-24(16)20(25)13(14)10-30-21(22)26)5-11-6-17(28-2)18(29-3)8-15(11)23-19/h5-8,27H,4,9-10H2,1-3H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.41 g/mol  logS: -4.5183  SlogP: 2.2096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023808  Sterimol/B1: 2.42342  Sterimol/B2: 3.49309  Sterimol/B3: 4.04266
  Sterimol/B4: 8.09507  Sterimol/L: 18.1116 
 
 Surface and Volume Properties
  Accessible surface: 642.95  Positive charged surface: 447.319  Negative charged surface: 190.424  Volume: 363.375
  Hydrophobic surface: 448.768  Hydrophilic surface: 194.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: no related molecules available.