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ALFAAESAR-ZINC02382363

 MMsINC code: MMs00023010
Type: Neutral
Formula: C8H6F2O2
SMILES:   Fc1c(F)c(ccc1C(O)=O)C
InChI:   InChI=1/C8H6F2O2/c1-4-2-3-5(8(11)12)7(10)6(4)9/h2-3H,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.8123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.13 g/mol  logS: -2.10471  SlogP: 1.97142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149581  Sterimol/B1: 2.10208  Sterimol/B2: 2.51214  Sterimol/B3: 3.48984
  Sterimol/B4: 4.18396  Sterimol/L: 10.7316 
 
 Surface and Volume Properties
  Accessible surface: 329.439  Positive charged surface: 168.539  Negative charged surface: 160.899  Volume: 141.625
  Hydrophobic surface: 235.12  Hydrophilic surface: 94.319
 
 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


MMs00023011
ALFAAESAR-ZINC02382363