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ALFAAESAR-ZINC00158116

 MMsINC code: MMs00020362
Type: Neutral
Formula: C5H11NO
SMILES:   O=C(N)CC(C)C
InChI:   InChI=1/C5H11NO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H2,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.4788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 101.149 g/mol  logS: -1.10867  SlogP: 0.5178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135562  Sterimol/B1: 2.44475  Sterimol/B2: 2.85973  Sterimol/B3: 2.96165
  Sterimol/B4: 4.37837  Sterimol/L: 9.38398 
 
 Surface and Volume Properties
  Accessible surface: 285.377  Positive charged surface: 208.204  Negative charged surface: 77.173  Volume: 111.75
  Hydrophobic surface: 143.142  Hydrophilic surface: 142.235
 
 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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Ions/Tautomers related molecules: no related molecules available.