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ALFAAESAR-ZINC02382246

 MMsINC code: MMs00022989
Type: Neutral
Formula: C8H4ClF3O3
SMILES:   Clc1cc(ccc1OC(F)(F)F)C(O)=O
InChI:   InChI=1/C8H4ClF3O3/c9-5-3-4(7(13)14)1-2-6(5)15-8(10,11)12/h1-3H,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.1779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.564 g/mol  logS: -3.2779  SlogP: 3.3567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197766  Sterimol/B1: 2.52924  Sterimol/B2: 2.63756  Sterimol/B3: 2.63858
  Sterimol/B4: 6.41074  Sterimol/L: 12.336 
 
 Surface and Volume Properties
  Accessible surface: 371.418  Positive charged surface: 114.633  Negative charged surface: 256.785  Volume: 167.625
  Hydrophobic surface: 162.72  Hydrophilic surface: 208.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00022990
ALFAAESAR-ZINC02382246