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PUBCHEM-ZINC06232802

 MMsINC code: MMs03626380
Type: Neutral
Formula: C21H22F3NO4
SMILES:   FC(F)(F)c1cc(ccc1)C(N1CCCC1C(O)=O)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C21H22F3NO4/c1-28-17-9-8-14(12-18(17)29-2)19(25-10-4-7-16(25)20(26)27)13-5-3-6-15(11-13)21(22,23)24/h3,5-6,8-9,11-12,16,19H,4,7,10H2,1-2H3,(H,26,27)/t16-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.404 g/mol  logS: -4.72976  SlogP: 4.768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.297683  Sterimol/B1: 2.99814  Sterimol/B2: 5.68559  Sterimol/B3: 6.40723
  Sterimol/B4: 7.16747  Sterimol/L: 14.5919 
 
 Surface and Volume Properties
  Accessible surface: 632.043  Positive charged surface: 413.293  Negative charged surface: 218.75  Volume: 358.875
  Hydrophobic surface: 449.842  Hydrophilic surface: 182.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs03626381
PUBCHEM-ZINC06232802