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ALFAAESAR-ZINC04264636

 MMsINC code: MMs00024642
Type: Tautomer
Formula: C5H11FN+
SMILES:   FC1CCC[NH2+]C1
InChI:   InChI=1/C5H10FN/c6-5-2-1-3-7-4-5/h5,7H,1-4H2/p+1/t5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.08 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.148 g/mol  logS: -0.20916  SlogP: 0.1016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331363  Sterimol/B1: 2.42611  Sterimol/B2: 2.60476  Sterimol/B3: 3.06042
  Sterimol/B4: 5.09617  Sterimol/L: 8.11989 
 
 Surface and Volume Properties
  Accessible surface: 272.811  Positive charged surface: 225.674  Negative charged surface: 47.1375  Volume: 106.75
  Hydrophobic surface: 180.735  Hydrophilic surface: 92.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00024641
ALFAAESAR-ZINC04264636