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IFLAB-ZINC04032805

 MMsINC code: MMs02007946
Type: Neutral
Formula: C22H24N2O6
SMILES:   O(C)c1cc(ccc1OC)C(=O)NCCC1=Cc2c(NC1=O)c(OC)ccc2OC
InChI:   InChI=1/C22H24N2O6/c1-27-16-7-8-18(29-3)20-15(16)11-14(22(26)24-20)9-10-23-21(25)13-5-6-17(28-2)19(12-13)30-4/h5-8,11-12H,9-10H2,1-4H3,(H,23,25)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.442 g/mol  logS: -4.24869  SlogP: 2.8766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685494  Sterimol/B1: 2.4235  Sterimol/B2: 3.80869  Sterimol/B3: 5.42186
  Sterimol/B4: 8.63206  Sterimol/L: 20.9476 
 
 Surface and Volume Properties
  Accessible surface: 715.817  Positive charged surface: 548.006  Negative charged surface: 167.811  Volume: 385
  Hydrophobic surface: 584.933  Hydrophilic surface: 130.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.