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ALFAAESAR-ZINC02244170

 MMsINC code: MMs00022892
Type: Neutral
Formula: C10H9F3O3
SMILES:   FC(F)(F)Oc1cc(ccc1)CCC(O)=O
InChI:   InChI=1/C10H9F3O3/c11-10(12,13)16-8-3-1-2-7(6-8)4-5-9(14)15/h1-3,6H,4-5H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.2968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.173 g/mol  logS: -2.487  SlogP: 3.02227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597557  Sterimol/B1: 2.48355  Sterimol/B2: 2.7774  Sterimol/B3: 3.1591
  Sterimol/B4: 5.68338  Sterimol/L: 13.5163 
 
 Surface and Volume Properties
  Accessible surface: 408.041  Positive charged surface: 181.813  Negative charged surface: 226.229  Volume: 185.875
  Hydrophobic surface: 190.352  Hydrophilic surface: 217.689
 
 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


MMs00022893
ALFAAESAR-ZINC02244170