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ALFAAESAR-ZINC00156988

 MMsINC code: MMs00020249
Type: Neutral
Formula: C8H6F2O3
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)/t7-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.5045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.129 g/mol  logS: -1.7417  SlogP: 1.1783  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141204  Sterimol/B1: 2.51995  Sterimol/B2: 2.58437  Sterimol/B3: 3.45111
  Sterimol/B4: 4.82381  Sterimol/L: 10.2449 
 
 Surface and Volume Properties
  Accessible surface: 331.473  Positive charged surface: 154.173  Negative charged surface: 177.3  Volume: 146.875
  Hydrophobic surface: 203.158  Hydrophilic surface: 128.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00020250
ALFAAESAR-ZINC00156988