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ALFAAESAR-ZINC02572150

 MMsINC code: MMs00023942
Type: Neutral
Formula: C9H7F3O3
SMILES:   FC(F)(F)Oc1cc(ccc1)CC(O)=O
InChI:   InChI=1/C9H7F3O3/c10-9(11,12)15-7-3-1-2-6(4-7)5-8(13)14/h1-4H,5H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.146 g/mol  logS: -2.60508  SlogP: 2.63217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784988  Sterimol/B1: 2.50894  Sterimol/B2: 3.08174  Sterimol/B3: 3.16346
  Sterimol/B4: 5.40614  Sterimol/L: 12.1663 
 
 Surface and Volume Properties
  Accessible surface: 379.517  Positive charged surface: 167.328  Negative charged surface: 212.189  Volume: 167
  Hydrophobic surface: 166.503  Hydrophilic surface: 213.014
 
 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


MMs00023943
ALFAAESAR-ZINC02572150