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ACROSORGANICS-ZINC01531059

MMsINC code: MMs00008971

Type: Tautomer
Formula: C6H16N+
SMILES:   [NH3+]CCCCCC
InChI:   InChI=1/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3/p+1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=-2.39099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 102.201 g/mol  logS: -1.33215  SlogP: 0.8086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0610927  Sterimol/B1: 2.14034  Sterimol/B2: 2.37887  Sterimol/B3: 2.38
  Sterimol/B4: 2.99758  Sterimol/L: 12.0447 
 
 Surface and Volume Properties
  Accessible surface: 335.491  Positive charged surface: 298.04  Negative charged surface: 37.451  Volume: 134.375
  Hydrophobic surface: 233.543  Hydrophilic surface: 101.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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MMs00008970
ACROSORGANICS-ZINC01531059