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ENAMINE-ZINC04500260

 MMsINC code: MMs01542696
Type: Neutral
Formula: C22H20F2N2O4
SMILES:   Fc1cc(F)ccc1C(NC(=O)COC(=O)c1ccccc1NCc1occc1)C
InChI:   InChI=1/C22H20F2N2O4/c1-14(17-9-8-15(23)11-19(17)24)26-21(27)13-30-22(28)18-6-2-3-7-20(18)25-12-16-5-4-10-29-16/h2-11,14,25H,12-13H2,1H3,(H,26,27)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.408 g/mol  logS: -5.94018  SlogP: 4.566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332434  Sterimol/B1: 2.09606  Sterimol/B2: 5.19507  Sterimol/B3: 5.46936
  Sterimol/B4: 7.64164  Sterimol/L: 18.1115 
 
 Surface and Volume Properties
  Accessible surface: 709.312  Positive charged surface: 375.017  Negative charged surface: 334.296  Volume: 374.375
  Hydrophobic surface: 599.139  Hydrophilic surface: 110.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.