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IFLAB-ZINC05300116

MMsINC code: MMs02090646

Type: Neutral
Formula: C22H19FN2O4
SMILES:   Fc1cc(NC(=O)C(=O)c2[nH]c(C)c(C(OCC)=O)c2-c2ccccc2)ccc1
InChI:   InChI=1/C22H19FN2O4/c1-3-29-22(28)17-13(2)24-19(18(17)14-8-5-4-6-9-14)20(26)21(27)25-16-11-7-10-15(23)12-16/h4-12,24H,3H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.83 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.402 g/mol  logS: -6.02605  SlogP: 4.12732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546143  Sterimol/B1: 2.08341  Sterimol/B2: 4.23502  Sterimol/B3: 5.11901
  Sterimol/B4: 8.00448  Sterimol/L: 18.9714 
 
 Surface and Volume Properties
  Accessible surface: 667.43  Positive charged surface: 379.865  Negative charged surface: 287.565  Volume: 363.875
  Hydrophobic surface: 532.597  Hydrophilic surface: 134.833
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.