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ALFAAESAR-ZINC02556339

 MMsINC code: MMs00023596
Type: Neutral
Formula: C6H15NO2
SMILES:   O(C(OC)CCCN)C
InChI:   InChI=1/C6H15NO2/c1-8-6(9-2)4-3-5-7/h6H,3-5,7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 133.191 g/mol  logS: 0.14855  SlogP: 0.3442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0635675  Sterimol/B1: 2.46813  Sterimol/B2: 2.77054  Sterimol/B3: 2.93659
  Sterimol/B4: 5.21076  Sterimol/L: 11.4249 
 
 Surface and Volume Properties
  Accessible surface: 352.101  Positive charged surface: 312.455  Negative charged surface: 39.6461  Volume: 146.75
  Hydrophobic surface: 266.815  Hydrophilic surface: 85.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00023597
ALFAAESAR-ZINC02556339