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PUBCHEM-ZINC05842254

 MMsINC code: MMs03411420
Type: Ionized
Formula: C5H14NO+
SMILES:   OC(CCC)C[NH3+]
InChI:   InChI=1/C5H13NO/c1-2-3-5(7)4-6/h5,7H,2-4,6H2,1H3/p+1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.04078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 104.173 g/mol  logS: -0.09917  SlogP: -0.6107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893682  Sterimol/B1: 2.61337  Sterimol/B2: 2.75732  Sterimol/B3: 2.86631
  Sterimol/B4: 3.54445  Sterimol/L: 10.6653 
 
 Surface and Volume Properties
  Accessible surface: 309.58  Positive charged surface: 266.032  Negative charged surface: 43.5487  Volume: 122.75
  Hydrophobic surface: 178.275  Hydrophilic surface: 131.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03411419
PUBCHEM-ZINC05842254