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ALFAAESAR-ZINC02560191

 MMsINC code: MMs00023696
Type: Ionized
Formula: C10H5F4O2-
SMILES:   Fc1cc(C(F)(F)F)c(cc1)\C=C\C(=O)[O-]
InChI:   InChI=1/C10H6F4O2/c11-7-3-1-6(2-4-9(15)16)8(5-7)10(12,13)14/h1-5H,(H,15,16)/p-1/b4-2+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9252 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: 0.0621991  Sterimol/B1: 2.5083  Sterimol/B2: 2.5186  Sterimol/B3: 2.85109
  Sterimol/B4: 6.46239  Sterimol/L: 11.9635 
 
 Surface and Volume Properties
  Accessible surface: 377.959  Positive charged surface: 118.585  Negative charged surface: 259.374  Volume: 176.25
  Hydrophobic surface: 182.05  Hydrophilic surface: 195.909
 
 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:


MMs00023695
ALFAAESAR-ZINC02560191