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ALFAAESAR-ZINC02574981

 MMsINC code: MMs00024036
Type: Neutral
Formula: C8H6ClFO2
SMILES:   Clc1ccc(C)c(F)c1C(O)=O
InChI:   InChI=1/C8H6ClFO2/c1-4-2-3-5(9)6(7(4)10)8(11)12/h2-3H,1H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.585 g/mol  logS: -2.54402  SlogP: 2.48572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551191  Sterimol/B1: 2.60117  Sterimol/B2: 2.62685  Sterimol/B3: 3.10702
  Sterimol/B4: 5.56778  Sterimol/L: 10.1275 
 
 Surface and Volume Properties
  Accessible surface: 348.566  Positive charged surface: 149.332  Negative charged surface: 199.234  Volume: 152.625
  Hydrophobic surface: 259.235  Hydrophilic surface: 89.331
 
 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


MMs00024037
ALFAAESAR-ZINC02574981