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NCID-ZINC01570956

 MMsINC code: MMs02231165
Type: Neutral
Formula: C5H9NO2
SMILES:   O=C(C(N)C(=O)C)C
InChI:   InChI=1/C5H9NO2/c1-3(7)5(6)4(2)8/h5H,6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.5788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.132 g/mol  logS: 0.04068  SlogP: -0.5083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220142  Sterimol/B1: 2.90519  Sterimol/B2: 2.92851  Sterimol/B3: 3.48895
  Sterimol/B4: 4.42396  Sterimol/L: 7.86979 
 
 Surface and Volume Properties
  Accessible surface: 285.967  Positive charged surface: 170.513  Negative charged surface: 115.454  Volume: 114.125
  Hydrophobic surface: 153.915  Hydrophilic surface: 132.052
 
 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: no related molecules available.