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BACHEM-ZINC01681661

 MMsINC code: MMs00482521
Type: Neutral
Formula: C5H7NO2
SMILES:   OC(=O)C1NCC=C1
InChI:   InChI=1/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 113.116 g/mol  logS: -0.00798  SlogP: -0.401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116343  Sterimol/B1: 2.64342  Sterimol/B2: 2.91353  Sterimol/B3: 3.14787
  Sterimol/B4: 3.96866  Sterimol/L: 8.84093 
 
 Surface and Volume Properties
  Accessible surface: 276.795  Positive charged surface: 184.841  Negative charged surface: 91.9539  Volume: 105.75
  Hydrophobic surface: 103.167  Hydrophilic surface: 173.628
 
 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.