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PUBCHEM-ZINC06267499

 MMsINC code: MMs03648556
Type: Neutral
Formula: C20H21F3N2O2
SMILES:   FC(F)(F)c1ccc(cc1)C(N1CCCCC1C(O)=O)c1ncc(cc1)C
InChI:   InChI=1/C20H21F3N2O2/c1-13-5-10-16(24-12-13)18(25-11-3-2-4-17(25)19(26)27)14-6-8-15(9-7-14)20(21,22)23/h5-10,12,17-18H,2-4,11H2,1H3,(H,26,27)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.394 g/mol  logS: -3.88602  SlogP: 4.84432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.322974  Sterimol/B1: 2.08405  Sterimol/B2: 4.16025  Sterimol/B3: 5.72589
  Sterimol/B4: 10.0695  Sterimol/L: 12.8781 
 
 Surface and Volume Properties
  Accessible surface: 593.27  Positive charged surface: 333.065  Negative charged surface: 260.205  Volume: 336.5
  Hydrophobic surface: 414.016  Hydrophilic surface: 179.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.