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ALFAAESAR-ZINC02168548

 MMsINC code: MMs00022745
Type: Neutral
Formula: C5H9NO2
SMILES:   O(C(=O)NC1CC1)C
InChI:   InChI=1/C5H9NO2/c1-8-5(7)6-4-2-3-4/h4H,2-3H2,1H3,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.05642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.132 g/mol  logS: -0.39231  SlogP: 0.5048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819474  Sterimol/B1: 2.76409  Sterimol/B2: 2.82112  Sterimol/B3: 2.99742
  Sterimol/B4: 3.07304  Sterimol/L: 10.4839 
 
 Surface and Volume Properties
  Accessible surface: 307.298  Positive charged surface: 230.352  Negative charged surface: 76.9458  Volume: 116
  Hydrophobic surface: 194.952  Hydrophilic surface: 112.346
 
 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.