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ENAMINE-ZINC03322673

 MMsINC code: MMs01371087
Type: Neutral
Formula: C22H19ClFNO4
SMILES:   Clc1cccc(F)c1-c1noc(C)c1C(OCC(=O)c1cc(C)c(cc1C)C)=O
InChI:   InChI=1/C22H19ClFNO4/c1-11-8-13(3)15(9-12(11)2)18(26)10-28-22(27)19-14(4)29-25-21(19)20-16(23)6-5-7-17(20)24/h5-9H,10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.848 g/mol  logS: -7.67181  SlogP: 5.40748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141972  Sterimol/B1: 4.27687  Sterimol/B2: 5.04513  Sterimol/B3: 5.61744
  Sterimol/B4: 6.7696  Sterimol/L: 16.3408 
 
 Surface and Volume Properties
  Accessible surface: 677.333  Positive charged surface: 336.311  Negative charged surface: 341.022  Volume: 370.875
  Hydrophobic surface: 607.953  Hydrophilic surface: 69.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.