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ALFAAESAR-ZINC01666130

 MMsINC code: MMs00021660
Type: Tautomer
Formula: C8H15N
SMILES:   N(CC#CC)(CC)CC
InChI:   InChI=1/C8H15N/c1-4-7-8-9(5-2)6-3/h5-6,8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.7235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 125.215 g/mol  logS: -1.3919  SlogP: 1.35151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145515  Sterimol/B1: 2.4454  Sterimol/B2: 3.16656  Sterimol/B3: 3.26058
  Sterimol/B4: 5.41564  Sterimol/L: 11.6322 
 
 Surface and Volume Properties
  Accessible surface: 360.434  Positive charged surface: 251.331  Negative charged surface: 109.103  Volume: 157.5
  Hydrophobic surface: 271.158  Hydrophilic surface: 89.276
 
 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:


MMs00021659
ALFAAESAR-ZINC01666130