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ACROSORGANICS-ZINC02041176

 MMsINC code: MMs00012754
Type: Tautomer
Formula: C5H14N+
SMILES:   [NH3+]CC(CC)C
InChI:   InChI=1/C5H13N/c1-3-5(2)4-6/h5H,3-4,6H2,1-2H3/p+1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.84827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 88.174 g/mol  logS: -0.50348  SlogP: 0.2744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156177  Sterimol/B1: 2.57891  Sterimol/B2: 3.10171  Sterimol/B3: 3.16272
  Sterimol/B4: 3.68104  Sterimol/L: 9.4879 
 
 Surface and Volume Properties
  Accessible surface: 290.709  Positive charged surface: 247.187  Negative charged surface: 43.5222  Volume: 115.375
  Hydrophobic surface: 180.069  Hydrophilic surface: 110.64
 
 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:


MMs00012753
ACROSORGANICS-ZINC02041176