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PUBCHEM-ZINC06411885

 MMsINC code: MMs03715062
Type: Ionized
Formula: C5H12N+
SMILES:   [NH3+]C(CC)C=C
InChI:   InChI=1/C5H11N/c1-3-5(6)4-2/h3,5H,1,4,6H2,2H3/p+1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.02693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 86.158 g/mol  logS: -0.28272  SlogP: 0.1929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145993  Sterimol/B1: 2.78866  Sterimol/B2: 3.10111  Sterimol/B3: 3.13267
  Sterimol/B4: 3.54238  Sterimol/L: 9.52327 
 
 Surface and Volume Properties
  Accessible surface: 283.756  Positive charged surface: 212.804  Negative charged surface: 70.9513  Volume: 110.75
  Hydrophobic surface: 164.377  Hydrophilic surface: 119.379
 
 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:


MMs03715061
PUBCHEM-ZINC06411885