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ALFAAESAR-ZINC02560187

 MMsINC code: MMs00023694
Type: Ionized
Formula: C10H5F4O2-
SMILES:   Fc1ccc(cc1\C=C\C(=O)[O-])C(F)(F)F
InChI:   InChI=1/C10H6F4O2/c11-8-3-2-7(10(12,13)14)5-6(8)1-4-9(15)16/h1-5H,(H,15,16)/p-1/b4-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.14 g/mol  logS: -3.47208  SlogP: 1.9191  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275892  Sterimol/B1: 2.3797  Sterimol/B2: 2.7844  Sterimol/B3: 3.59365
  Sterimol/B4: 4.79444  Sterimol/L: 12.0529 
 
 Surface and Volume Properties
  Accessible surface: 382.445  Positive charged surface: 112.049  Negative charged surface: 270.396  Volume: 175.375
  Hydrophobic surface: 173.185  Hydrophilic surface: 209.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00023693
ALFAAESAR-ZINC02560187