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AURORAFEINCHEMIE-ZINC01602492

 MMsINC code: MMs00448632
Type: Neutral
Formula: C6H14N+
SMILES:   [NH3+]C1CCCC1C
InChI:   InChI=1/C6H13N/c1-5-3-2-4-6(5)7/h5-6H,2-4,7H2,1H3/p+1/t5-,6+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.4644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.185 g/mol  logS: -0.4152  SlogP: 0.4169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.355571  Sterimol/B1: 2.99109  Sterimol/B2: 3.10572  Sterimol/B3: 3.53885
  Sterimol/B4: 4.17418  Sterimol/L: 7.91623 
 
 Surface and Volume Properties
  Accessible surface: 289.978  Positive charged surface: 244.486  Negative charged surface: 45.4924  Volume: 122.5
  Hydrophobic surface: 216.944  Hydrophilic surface: 73.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules


MMs00448633
AURORAFEINCHEMIE-ZINC01602492