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CHEMDIV-ZINC05952898

 MMsINC code: MMs00997748
Type: Neutral
Formula: C21H23FN2O4
SMILES:   Fc1ccccc1C/C(=N/C(C(O)C)C(OCC)=O)/NC(=O)c1ccccc1
InChI:   InChI=1/C21H23FN2O4/c1-3-28-21(27)19(14(2)25)23-18(13-16-11-7-8-12-17(16)22)24-20(26)15-9-5-4-6-10-15/h4-12,14,19,25H,3,13H2,1-2H3,(H,23,24,26)/t14-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.423 g/mol  logS: -4.99749  SlogP: 2.50917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187193  Sterimol/B1: 1.97632  Sterimol/B2: 2.58765  Sterimol/B3: 6.1249
  Sterimol/B4: 11.0151  Sterimol/L: 15.439 
 
 Surface and Volume Properties
  Accessible surface: 662.517  Positive charged surface: 408.248  Negative charged surface: 254.269  Volume: 367.5
  Hydrophobic surface: 529.299  Hydrophilic surface: 133.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.