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ALFAAESAR-ZINC05189168

 MMsINC code: MMs00025250
Type: Tautomer
Formula: C8H17N
SMILES:   NCC1CCCCCC1
InChI:   InChI=1/C8H17N/c9-7-8-5-3-1-2-4-6-8/h8H,1-7,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.2555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.231 g/mol  logS: -1.97149  SlogP: 1.9155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179938  Sterimol/B1: 2.39374  Sterimol/B2: 3.1496  Sterimol/B3: 3.62495
  Sterimol/B4: 4.85374  Sterimol/L: 10.1161 
 
 Surface and Volume Properties
  Accessible surface: 327.18  Positive charged surface: 270.245  Negative charged surface: 56.935  Volume: 151.375
  Hydrophobic surface: 269.054  Hydrophilic surface: 58.126
 
 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:


MMs00025249
ALFAAESAR-ZINC05189168