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AURORAFEINCHEMIE-ZINC06780125

 MMsINC code: MMs00481791
Type: Tautomer
Formula: C8H17N
SMILES:   NC1CCCC1CCC
InChI:   InChI=1/C8H17N/c1-2-4-7-5-3-6-8(7)9/h7-8H,2-6,9H2,1H3/t7-,8+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 127.231 g/mol  logS: -1.47003  SlogP: 1.9139  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13898  Sterimol/B1: 2.54646  Sterimol/B2: 3.47585  Sterimol/B3: 3.8937
  Sterimol/B4: 4.01636  Sterimol/L: 10.7547 
 
 Surface and Volume Properties
  Accessible surface: 339.874  Positive charged surface: 278.454  Negative charged surface: 61.4203  Volume: 154.875
  Hydrophobic surface: 269.112  Hydrophilic surface: 70.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00481790
AURORAFEINCHEMIE-ZINC06780125