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MAYBRIDGE-ZINC00141849

 MMsINC code: MMs02139711
Type: Ionized
Formula: C8H3FO4-2
SMILES:   Fc1c(cccc1C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C8H5FO4/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.106 g/mol  logS: -2.13956  SlogP: -1.4473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161756  Sterimol/B1: 2.16012  Sterimol/B2: 2.45068  Sterimol/B3: 2.56996
  Sterimol/B4: 5.80021  Sterimol/L: 10.6709 
 
 Surface and Volume Properties
  Accessible surface: 323.155  Positive charged surface: 108.692  Negative charged surface: 214.463  Volume: 140.875
  Hydrophobic surface: 149.199  Hydrophilic surface: 173.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs02139710
MAYBRIDGE-ZINC00141849