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AURORAFEINCHEMIE-ZINC01530637

 MMsINC code: MMs00448523
Type: Ionized
Formula: C17H19F3NO+
SMILES:   FC(F)(F)c1ccc(OC(CC[NH2+]C)c2ccccc2)cc1
InChI:   InChI=1/C17H18F3NO/c1-21-12-11-16(13-5-3-2-4-6-13)22-15-9-7-14(8-10-15)17(18,19)20/h2-10,16,21H,11-12H2,1H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.339 g/mol  logS: -4.20403  SlogP: 3.8158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131928  Sterimol/B1: 1.969  Sterimol/B2: 3.37935  Sterimol/B3: 4.13668
  Sterimol/B4: 11.1196  Sterimol/L: 13.8179 
 
 Surface and Volume Properties
  Accessible surface: 561.293  Positive charged surface: 328.973  Negative charged surface: 232.319  Volume: 292.625
  Hydrophobic surface: 398.274  Hydrophilic surface: 163.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00448522
AURORAFEINCHEMIE-ZINC01530637