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ALFAAESAR-ZINC03848454

 MMsINC code: MMs00024324
Type: Neutral
Formula: C5H5NO2
SMILES:   o1cccc1C(=O)N
InChI:   InChI=1/C5H5NO2/c6-5(7)4-2-1-3-8-4/h1-3H,(H2,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.44231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.1 g/mol  logS: -1.38857  SlogP: 0.3785  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.65798e-07  Sterimol/B1: 2.09702  Sterimol/B2: 2.09782  Sterimol/B3: 3.32056
  Sterimol/B4: 3.62862  Sterimol/L: 9.31522 
 
 Surface and Volume Properties
  Accessible surface: 270.745  Positive charged surface: 143.937  Negative charged surface: 126.808  Volume: 100
  Hydrophobic surface: 149.568  Hydrophilic surface: 121.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.