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PUBCHEM-ZINC03019309

 MMsINC code: MMs02980763
Type: Neutral
Formula: C20H19FN2O4
SMILES:   Fc1ccc(cc1)CNC(=O)\C(=C/c1ccc(OC)c(OC)c1OC)\C#N
InChI:   InChI=1/C20H19FN2O4/c1-25-17-9-6-14(18(26-2)19(17)27-3)10-15(11-22)20(24)23-12-13-4-7-16(21)8-5-13/h4-10H,12H2,1-3H3,(H,23,24)/b15-10-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.03 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.38 g/mol  logS: -4.63781  SlogP: 3.34128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664878  Sterimol/B1: 2.18382  Sterimol/B2: 3.21008  Sterimol/B3: 4.73487
  Sterimol/B4: 9.13705  Sterimol/L: 18.4347 
 
 Surface and Volume Properties
  Accessible surface: 646.586  Positive charged surface: 445.299  Negative charged surface: 201.287  Volume: 347.25
  Hydrophobic surface: 535.707  Hydrophilic surface: 110.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.