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FDA-ZINC03831052

 MMsINC code: MMs01726944
Type: Tautomer
Formula: C22H22N2O8
SMILES:   OC12C(C(N(C)C)C(=O)C(C(=O)N)C1=O)C(O)C1C(C2=O)=C(O)c2c(cccc2
O)C1=C
InChI:   InChI=1/C22H22N2O8/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,13-15,17,25-27,32H,1H2,2-3H3,(H2,23,31)/t10-,13-,14-,15-,17-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.424 g/mol  logS: -2.78004  SlogP: -1.2213  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.172239  Sterimol/B1: 2.99212  Sterimol/B2: 4.00679  Sterimol/B3: 4.80781
  Sterimol/B4: 7.18174  Sterimol/L: 15.1232 
 
 Surface and Volume Properties
  Accessible surface: 605.638  Positive charged surface: 411.258  Negative charged surface: 194.38  Volume: 373.375
  Hydrophobic surface: 319.728  Hydrophilic surface: 285.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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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Parent related molecule:


MMs01726942
FDA-ZINC03831052