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ALFAAESAR-ZINC02243193

 MMsINC code: MMs00022884
Type: Tautomer
Formula: C5H9F2N
SMILES:   FC1(F)CCNCC1
InChI:   InChI=1/C5H9F2N/c6-5(7)1-3-8-4-2-5/h8H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.70456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 121.13 g/mol  logS: -0.6132  SlogP: 1.425  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.336291  Sterimol/B1: 2.56963  Sterimol/B2: 3.44872  Sterimol/B3: 3.53459
  Sterimol/B4: 4.40196  Sterimol/L: 7.24863 
 
 Surface and Volume Properties
  Accessible surface: 270.952  Positive charged surface: 188.709  Negative charged surface: 82.2435  Volume: 110.375
  Hydrophobic surface: 177.95  Hydrophilic surface: 93.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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:


MMs00022883
ALFAAESAR-ZINC02243193