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IBS-ZINC00536413

 MMsINC code: MMs01749622
Type: Ionized
Formula: C8H6F3O4-
SMILES:   FC(F)(F)COCc1oc(cc1)C(=O)[O-]
InChI:   InChI=1/C8H7F3O4/c9-8(10,11)4-14-3-5-1-2-6(15-5)7(12)13/h1-2H,3-4H2,(H,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.126 g/mol  logS: -2.71841  SlogP: 1.4083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905228  Sterimol/B1: 2.42293  Sterimol/B2: 3.06877  Sterimol/B3: 4.03347
  Sterimol/B4: 5.29038  Sterimol/L: 13.1053 
 
 Surface and Volume Properties
  Accessible surface: 395.476  Positive charged surface: 147.139  Negative charged surface: 248.337  Volume: 164
  Hydrophobic surface: 167.512  Hydrophilic surface: 227.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01749621
IBS-ZINC00536413