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ALFAAESAR-ZINC00105292

 MMsINC code: MMs00019617
Type: Neutral
Formula: C9H7F3O3
SMILES:   FC(F)(F)Oc1ccc(cc1)CC(O)=O
InChI:   InChI=1/C9H7F3O3/c10-9(11,12)15-7-3-1-6(2-4-7)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)=40.2145 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: 0.0769189  Sterimol/B1: 2.68688  Sterimol/B2: 2.70483  Sterimol/B3: 3.53362
  Sterimol/B4: 4.82377  Sterimol/L: 12.9544 
 
 Surface and Volume Properties
  Accessible surface: 379.097  Positive charged surface: 168.481  Negative charged surface: 210.615  Volume: 168
  Hydrophobic surface: 166.058  Hydrophilic surface: 213.039
 
 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


MMs00019618
ALFAAESAR-ZINC00105292