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NCID-ZINC01593267

 MMsINC code: MMs02247600
Type: Tautomer
Formula: C8H17N
SMILES:   N1(CCCCCCC1)C
InChI:   InChI=1/C8H17N/c1-9-7-5-3-2-4-6-8-9/h2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.231 g/mol  logS: -0.95957  SlogP: 1.8823  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.345992  Sterimol/B1: 2.1316  Sterimol/B2: 3.86998  Sterimol/B3: 3.95496
  Sterimol/B4: 3.95713  Sterimol/L: 9.09065 
 
 Surface and Volume Properties
  Accessible surface: 317.613  Positive charged surface: 275.018  Negative charged surface: 42.5952  Volume: 152.375
  Hydrophobic surface: 317.613  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02247599
NCID-ZINC01593267