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ALFAAESAR-ZINC05226733

 MMsINC code: MMs00025609
Type: Neutral
Formula: C6H15NO
SMILES:   OC(N(CC)CC)C
InChI:   InChI=1/C6H15NO/c1-4-7(5-2)6(3)8/h6,8H,4-5H2,1-3H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.53476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 117.192 g/mol  logS: -0.14825  SlogP: 0.6665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221809  Sterimol/B1: 2.21869  Sterimol/B2: 2.44841  Sterimol/B3: 3.49805
  Sterimol/B4: 5.50334  Sterimol/L: 8.7581 
 
 Surface and Volume Properties
  Accessible surface: 314.043  Positive charged surface: 236.596  Negative charged surface: 77.4468  Volume: 136.875
  Hydrophobic surface: 208.619  Hydrophilic surface: 105.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.