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ALFAAESAR-ZINC04264639

 MMsINC code: MMs00024643
Type: Neutral
Formula: C5H10FN
SMILES:   FC1CCCNC1
InChI:   InChI=1/C5H10FN/c6-5-2-1-3-7-4-5/h5,7H,1-4H2/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.1715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 103.14 g/mol  logS: -0.23355  SlogP: 1.1278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.352741  Sterimol/B1: 2.61017  Sterimol/B2: 3.09873  Sterimol/B3: 3.11717
  Sterimol/B4: 4.22902  Sterimol/L: 7.69366 
 
 Surface and Volume Properties
  Accessible surface: 264.288  Positive charged surface: 205.703  Negative charged surface: 58.5842  Volume: 104
  Hydrophobic surface: 198.728  Hydrophilic surface: 65.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs00024644
ALFAAESAR-ZINC04264639