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PUBCHEM-ZINC05290236

 MMsINC code: MMs03233886
Type: Neutral
Formula: C5H5NO2
SMILES:   O1CCC(C#N)C1=O
InChI:   InChI=1/C5H5NO2/c6-3-4-1-2-8-5(4)7/h4H,1-2H2/t4-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.8377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.1 g/mol  logS: -0.48317  SlogP: 0.073084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.230496  Sterimol/B1: 2.19831  Sterimol/B2: 2.75791  Sterimol/B3: 3.03211
  Sterimol/B4: 4.9216  Sterimol/L: 8.78542 
 
 Surface and Volume Properties
  Accessible surface: 264.941  Positive charged surface: 157.034  Negative charged surface: 107.908  Volume: 101.75
  Hydrophobic surface: 123.004  Hydrophilic surface: 141.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.