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ACROSORGANICS-ZINC03643847

 MMsINC code: MMs00015054
Type: Tautomer
Formula: C7H15N
SMILES:   N1CCCCCCC1
InChI:   InChI=1/C7H15N/c1-2-4-6-8-7-5-3-1/h8H,1-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.204 g/mol  logS: -0.82862  SlogP: 1.5401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.361581  Sterimol/B1: 2.33596  Sterimol/B2: 2.52294  Sterimol/B3: 3.56589
  Sterimol/B4: 5.207  Sterimol/L: 7.97915 
 
 Surface and Volume Properties
  Accessible surface: 296.452  Positive charged surface: 252.823  Negative charged surface: 43.6289  Volume: 134.75
  Hydrophobic surface: 270.608  Hydrophilic surface: 25.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00015053
ACROSORGANICS-ZINC03643847