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MAYBRIDGE-ZINC00141849

 MMsINC code: MMs02139710
Type: Neutral
Formula: C8H5FO4
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.7996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.122 g/mol  logS: -1.61866  SlogP: 1.2221  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.29214e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09885  Sterimol/B3: 2.5647
  Sterimol/B4: 5.7759  Sterimol/L: 11.5468 
 
 Surface and Volume Properties
  Accessible surface: 331.649  Positive charged surface: 173.436  Negative charged surface: 158.213  Volume: 145.125
  Hydrophobic surface: 146.058  Hydrophilic surface: 185.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02139711
MAYBRIDGE-ZINC00141849