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PUBCHEM-ZINC05370434

 MMsINC code: MMs03249956
Type: Neutral
Formula: C5H9NO2
SMILES:   O=C(C(C(=O)N)C)C
InChI:   InChI=1/C5H9NO2/c1-3(4(2)7)5(6)8/h3H,1-2H3,(H2,6,8)/t3-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.132 g/mol  logS: -0.2915  SlogP: -0.3032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153582  Sterimol/B1: 2.13769  Sterimol/B2: 2.70772  Sterimol/B3: 3.18209
  Sterimol/B4: 5.05037  Sterimol/L: 9.19729 
 
 Surface and Volume Properties
  Accessible surface: 289.877  Positive charged surface: 182.693  Negative charged surface: 107.183  Volume: 113
  Hydrophobic surface: 139.543  Hydrophilic surface: 150.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.