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PUBCHEM-ZINC06001515

 MMsINC code: MMs03484146
Type: Ionized
Formula: C5H10N+
SMILES:   [NH3+]C(CC)C#C
InChI:   InChI=1/C5H9N/c1-3-5(6)4-2/h1,5H,4,6H2,2H3/p+1/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.04082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 84.142 g/mol  logS: -0.70514  SlogP: -0.359892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141412  Sterimol/B1: 2.84301  Sterimol/B2: 2.93987  Sterimol/B3: 2.94506
  Sterimol/B4: 3.78349  Sterimol/L: 9.61598 
 
 Surface and Volume Properties
  Accessible surface: 280.296  Positive charged surface: 189.13  Negative charged surface: 91.1661  Volume: 108.125
  Hydrophobic surface: 189.834  Hydrophilic surface: 90.462
 
 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:


MMs03484145
PUBCHEM-ZINC06001515