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ALFAAESAR-ZINC00156988

 MMsINC code: MMs00020250
Type: Ionized
Formula: C8H5F2O3-
SMILES:   Fc1cc(F)ccc1C(O)C(=O)[O-]
InChI:   InChI=1/C8H6F2O3/c9-4-1-2-5(6(10)3-4)7(11)8(12)13/h1-3,7,11H,(H,12,13)/p-1/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.121 g/mol  logS: -2.00215  SlogP: -0.1564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106907  Sterimol/B1: 2.48958  Sterimol/B2: 3.21022  Sterimol/B3: 3.64561
  Sterimol/B4: 5.33791  Sterimol/L: 10.4947 
 
 Surface and Volume Properties
  Accessible surface: 330.526  Positive charged surface: 130.042  Negative charged surface: 200.483  Volume: 144.125
  Hydrophobic surface: 211.796  Hydrophilic surface: 118.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00020249
ALFAAESAR-ZINC00156988