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PUBCHEM-ZINC04202415

 MMsINC code: MMs03098769
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.3407 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: 0.156137  Sterimol/B1: 2.25095  Sterimol/B2: 2.89505  Sterimol/B3: 2.97275
  Sterimol/B4: 4.73421  Sterimol/L: 9.00858 
 
 Surface and Volume Properties
  Accessible surface: 280.768  Positive charged surface: 217.235  Negative charged surface: 63.5332  Volume: 111.375
  Hydrophobic surface: 157.794  Hydrophilic surface: 122.974
 
 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.