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PUBCHEM-ZINC05846883

 MMsINC code: MMs03414199
Type: Ionized
Formula: C22H23F3NO3+
SMILES:   FC(F)(F)C=1OC=2C(C=CC(=O)C=2C[NH+](CCCC)C)=C(O)C=1c1ccccc1
InChI:   InChI=1/C22H22F3NO3/c1-3-4-12-26(2)13-16-17(27)11-10-15-19(28)18(14-8-6-5-7-9-14)21(22(23,24)25)29-20(15)16/h5-11,28H,3-4,12-13H2,1-2H3/p+1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=56.0198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.424 g/mol  logS: -6.18646  SlogP: 3.93  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0472827  Sterimol/B1: 3.72201  Sterimol/B2: 3.7685  Sterimol/B3: 4.13387
  Sterimol/B4: 6.35757  Sterimol/L: 20.3717 
 
 Surface and Volume Properties
  Accessible surface: 660.514  Positive charged surface: 401.892  Negative charged surface: 253.343  Volume: 372.25
  Hydrophobic surface: 471.49  Hydrophilic surface: 189.024
 
 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:


MMs03414198
PUBCHEM-ZINC05846883