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APOLLO-ZINC02382202

 MMsINC code: MMs00051784
Type: Neutral
Formula: C8H11FN+
SMILES:   Fc1cc(C[NH3+])c(cc1)C
InChI:   InChI=1/C8H10FN/c1-6-2-3-8(9)4-7(6)5-10/h2-4H,5,10H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.181 g/mol  logS: -1.79431  SlogP: 1.14242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115098  Sterimol/B1: 2.3359  Sterimol/B2: 2.55741  Sterimol/B3: 2.7515
  Sterimol/B4: 6.23559  Sterimol/L: 9.86252 
 
 Surface and Volume Properties
  Accessible surface: 328.691  Positive charged surface: 213.604  Negative charged surface: 115.087  Volume: 145.25
  Hydrophobic surface: 254.728  Hydrophilic surface: 73.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs00051785
APOLLO-ZINC02382202