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PUBCHEM-ZINC04202414

 MMsINC code: MMs03098768
Type: Neutral
Formula: C5H9NO2
SMILES:   OC(=O)C1CCNC1
InChI:   InChI=1/C5H9NO2/c7-5(8)4-1-2-6-3-4/h4,6H,1-3H2,(H,7,8)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.107043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 115.132 g/mol  logS: 0.53959  SlogP: -0.3195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161175  Sterimol/B1: 2.22868  Sterimol/B2: 2.73866  Sterimol/B3: 3.00189
  Sterimol/B4: 4.71583  Sterimol/L: 9.13723 
 
 Surface and Volume Properties
  Accessible surface: 282.174  Positive charged surface: 216.617  Negative charged surface: 65.5562  Volume: 109.625
  Hydrophobic surface: 155.287  Hydrophilic surface: 126.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.