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PUBCHEM-ZINC05521785

 MMsINC code: MMs03296210
Type: Neutral
Formula: C5H5NO2
SMILES:   OC(=O)n1cccc1
InChI:   InChI=1/C5H5NO2/c7-5(8)6-3-1-2-4-6/h1-4H,(H,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.1 g/mol  logS: 0.22609  SlogP: 1.0142  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.6255e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09802  Sterimol/B3: 2.65011
  Sterimol/B4: 4.54326  Sterimol/L: 9.03973 
 
 Surface and Volume Properties
  Accessible surface: 269.198  Positive charged surface: 133.974  Negative charged surface: 135.224  Volume: 102.125
  Hydrophobic surface: 128.237  Hydrophilic surface: 140.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.