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ALFAAESAR-ZINC00156097

 MMsINC code: MMs00020029
Type: Ionized
Formula: C8H6FO3-
SMILES:   Fc1cc(ccc1O)CC(=O)[O-]
InChI:   InChI=1/C8H7FO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.131 g/mol  logS: -1.60923  SlogP: -0.17633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821453  Sterimol/B1: 2.46834  Sterimol/B2: 2.54759  Sterimol/B3: 3.28264
  Sterimol/B4: 4.91871  Sterimol/L: 10.284 
 
 Surface and Volume Properties
  Accessible surface: 326.902  Positive charged surface: 150.526  Negative charged surface: 176.376  Volume: 141.875
  Hydrophobic surface: 195.204  Hydrophilic surface: 131.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00020028
ALFAAESAR-ZINC00156097