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ENAMINE-ZINC04580479

 MMsINC code: MMs01548862
Type: Neutral
Formula: C20H18F2N2O5
SMILES:   FC(F)Oc1ccc(cc1)C(OCC(=O)c1cc(n(c1C)-c1noc(c1)C)C)=O
InChI:   InChI=1/C20H18F2N2O5/c1-11-8-16(13(3)24(11)18-9-12(2)29-23-18)17(25)10-27-19(26)14-4-6-15(7-5-14)28-20(21)22/h4-9,20H,10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.369 g/mol  logS: -4.05898  SlogP: 4.45156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010478  Sterimol/B1: 2.40492  Sterimol/B2: 2.82733  Sterimol/B3: 3.08032
  Sterimol/B4: 6.57995  Sterimol/L: 21.9535 
 
 Surface and Volume Properties
  Accessible surface: 666.41  Positive charged surface: 345.444  Negative charged surface: 320.966  Volume: 353.75
  Hydrophobic surface: 478.987  Hydrophilic surface: 187.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.