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ALFAAESAR-ZINC04521147

 MMsINC code: MMs00024838
Type: Tautomer
Formula: C7H18N+
SMILES:   [NH3+]C(CCC(C)C)C
InChI:   InChI=1/C7H17N/c1-6(2)4-5-7(3)8/h6-7H,4-5,8H2,1-3H3/p+1/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.20673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 116.228 g/mol  logS: -1.65936  SlogP: 1.053  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934983  Sterimol/B1: 2.4908  Sterimol/B2: 2.93998  Sterimol/B3: 2.96113
  Sterimol/B4: 4.65812  Sterimol/L: 10.9694 
 
 Surface and Volume Properties
  Accessible surface: 345.672  Positive charged surface: 286.013  Negative charged surface: 59.659  Volume: 151.875
  Hydrophobic surface: 230.127  Hydrophilic surface: 115.545
 
 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:


MMs00024837
ALFAAESAR-ZINC04521147