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NIH-ZINC00278852

 MMsINC code: MMs02521066
Type: Ionized
Formula: C16H19FNO+
SMILES:   Fc1cc(ccc1)C[NH+](Cc1ccccc1)CCO
InChI:   InChI=1/C16H18FNO/c17-16-8-4-7-15(11-16)13-18(9-10-19)12-14-5-2-1-3-6-14/h1-8,11,19H,9-10,12-13H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.332 g/mol  logS: -3.09228  SlogP: 1.9359  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.23051  Sterimol/B1: 2.36842  Sterimol/B2: 3.94173  Sterimol/B3: 4.01589
  Sterimol/B4: 6.6569  Sterimol/L: 13.1229 
 
 Surface and Volume Properties
  Accessible surface: 491.319  Positive charged surface: 321.241  Negative charged surface: 170.078  Volume: 269.125
  Hydrophobic surface: 444.868  Hydrophilic surface: 46.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02521065
NIH-ZINC00278852