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PUBCHEM-ZINC05718073

 MMsINC code: MMs03357354
Type: Neutral
Formula: C21H17FN2O4
SMILES:   Fc1ccccc1C(=O)N\N=C\c1oc(cc1)-c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C21H17FN2O4/c1-2-27-21(26)15-9-7-14(8-10-15)19-12-11-16(28-19)13-23-24-20(25)17-5-3-4-6-18(17)22/h3-13H,2H2,1H3,(H,24,25)/b23-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.375 g/mol  logS: -6.68882  SlogP: 4.0263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00186062  Sterimol/B1: 2.37571  Sterimol/B2: 2.37762  Sterimol/B3: 4.18939
  Sterimol/B4: 6.33146  Sterimol/L: 23.7156 
 
 Surface and Volume Properties
  Accessible surface: 685.947  Positive charged surface: 397.133  Negative charged surface: 288.814  Volume: 349.25
  Hydrophobic surface: 540.444  Hydrophilic surface: 145.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.