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PUBCHEM-ZINC03617599

 MMsINC code: MMs03023543
Type: Ionized
Formula: C13H19F3NO+
SMILES:   FC(F)(F)c1cc(ccc1)CC([NH2+]CCCO)C
InChI:   InChI=1/C13H18F3NO/c1-10(17-6-3-7-18)8-11-4-2-5-12(9-11)13(14,15)16/h2,4-5,9-10,17-18H,3,6-8H2,1H3/p+1/t10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.9514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.295 g/mol  logS: -2.54545  SlogP: 1.89367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214985  Sterimol/B1: 2.2848  Sterimol/B2: 3.43268  Sterimol/B3: 5.07875
  Sterimol/B4: 7.80522  Sterimol/L: 12.6477 
 
 Surface and Volume Properties
  Accessible surface: 499.703  Positive charged surface: 293.609  Negative charged surface: 206.094  Volume: 247.25
  Hydrophobic surface: 314.924  Hydrophilic surface: 184.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03023542
PUBCHEM-ZINC03617599