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CHEMSTAR-ZINC00246062

 MMsINC code: MMs01074027
Type: Tautomer
Formula: C18H20N2O5
SMILES:   O(C)c1c(OC)cc(cc1OC)\C=N/NC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C18H20N2O5/c1-22-14-7-5-13(6-8-14)18(21)20-19-11-12-9-15(23-2)17(25-4)16(10-12)24-3/h5-11H,1-4H3,(H,20,21)/b19-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.44 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.367 g/mol  logS: -3.73967  SlogP: 2.4849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106231  Sterimol/B1: 2.68926  Sterimol/B2: 3.14877  Sterimol/B3: 5.71943
  Sterimol/B4: 7.55753  Sterimol/L: 15.7471 
 
 Surface and Volume Properties
  Accessible surface: 594.081  Positive charged surface: 455.056  Negative charged surface: 139.025  Volume: 325.25
  Hydrophobic surface: 484.52  Hydrophilic surface: 109.561
 
 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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Parent related molecule:


MMs01074026
CHEMSTAR-ZINC00246062