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ALFAAESAR-ZINC01653017

 MMsINC code: MMs00021618
Type: Neutral
Formula: C5H9NO3
SMILES:   O(C(=O)CNC=O)CC
InChI:   InChI=1/C5H9NO3/c1-2-9-5(8)3-6-4-7/h4H,2-3H2,1H3,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.8009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 131.131 g/mol  logS: -0.39477  SlogP: -0.7045  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.033351  Sterimol/B1: 2.37493  Sterimol/B2: 2.37566  Sterimol/B3: 2.61434
  Sterimol/B4: 3.65138  Sterimol/L: 12.0043 
 
 Surface and Volume Properties
  Accessible surface: 321.471  Positive charged surface: 235.615  Negative charged surface: 85.8559  Volume: 126.125
  Hydrophobic surface: 163.063  Hydrophilic surface: 158.408
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.