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ALFAAESAR-ZINC01583724

 MMsINC code: MMs00021385
Type: Neutral
Formula: C7H8O2
SMILES:   o1cccc1CC(=O)C
InChI:   InChI=1/C7H8O2/c1-6(8)5-7-3-2-4-9-7/h2-4H,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 124.139 g/mol  logS: -1.51019  SlogP: 1.41107  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0967818  Sterimol/B1: 2.96791  Sterimol/B2: 3.02571  Sterimol/B3: 3.26801
  Sterimol/B4: 3.55122  Sterimol/L: 10.2035 
 
 Surface and Volume Properties
  Accessible surface: 309.466  Positive charged surface: 171.038  Negative charged surface: 138.428  Volume: 124.5
  Hydrophobic surface: 263.274  Hydrophilic surface: 46.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.