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APOLLO-ZINC02506773

 MMsINC code: MMs00052306
Type: Tautomer
Formula: C5H11FN+
SMILES:   FC1CC[NH2+]CC1
InChI:   InChI=1/C5H10FN/c6-5-1-3-7-4-2-5/h5,7H,1-4H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.44818 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: 0.335965  Sterimol/B1: 2.36656  Sterimol/B2: 2.57691  Sterimol/B3: 3.04331
  Sterimol/B4: 4.89014  Sterimol/L: 7.86713 
 
 Surface and Volume Properties
  Accessible surface: 270.238  Positive charged surface: 225.93  Negative charged surface: 44.3075  Volume: 108.375
  Hydrophobic surface: 178.012  Hydrophilic surface: 92.226
 
 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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Parent related molecule:


MMs00052305
APOLLO-ZINC02506773