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PUBCHEM-ZINC05444315

 MMsINC code: MMs03270844
Type: Ionized
Formula: C21H21F3NO3+
SMILES:   FC(F)(F)C=1OC=2C(C=CC(=O)C=2C[NH+](CC)CC)=C(O)C=1c1ccccc1
InChI:   InChI=1/C21H20F3NO3/c1-3-25(4-2)12-15-16(26)11-10-14-18(27)17(13-8-6-5-7-9-13)20(21(22,23)24)28-19(14)15/h5-11,27H,3-4,12H2,1-2H3/p+1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=56.2898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.397 g/mol  logS: -5.79668  SlogP: 3.5399  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104055  Sterimol/B1: 2.31686  Sterimol/B2: 4.09134  Sterimol/B3: 6.18398
  Sterimol/B4: 6.58049  Sterimol/L: 17.2097 
 
 Surface and Volume Properties
  Accessible surface: 623.929  Positive charged surface: 358.653  Negative charged surface: 259.311  Volume: 353.625
  Hydrophobic surface: 433.58  Hydrophilic surface: 190.349
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03270843
PUBCHEM-ZINC05444315