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PUBCHEM-ZINC06170699

 MMsINC code: MMs03578995
Type: Neutral
Formula: C20H22N2O6
SMILES:   O(C)c1cc(ccc1OC)\C=C\C(O\N=C(/N)\c1cc(OC)c(OC)cc1)=O
InChI:   InChI=1/C20H22N2O6/c1-24-15-8-5-13(11-17(15)26-3)6-10-19(23)28-22-20(21)14-7-9-16(25-2)18(12-14)27-4/h5-12H,1-4H3,(H2,21,22)/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.404 g/mol  logS: -4.63557  SlogP: 2.5979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00369983  Sterimol/B1: 2.24881  Sterimol/B2: 2.37838  Sterimol/B3: 2.38339
  Sterimol/B4: 8.09539  Sterimol/L: 22.4404 
 
 Surface and Volume Properties
  Accessible surface: 704.993  Positive charged surface: 515.892  Negative charged surface: 189.101  Volume: 361.125
  Hydrophobic surface: 562.985  Hydrophilic surface: 142.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.