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IFLAB-ZINC00558138

 MMsINC code: MMs01979119
Type: Neutral
Formula: C9H5FO4
SMILES:   FC=1C(Oc2c(ccc(O)c2)C=1O)=O
InChI:   InChI=1/C9H5FO4/c10-7-8(12)5-2-1-4(11)3-6(5)14-9(7)13/h1-3,11-12H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.133 g/mol  logS: -2.47237  SlogP: 1.6162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00567079  Sterimol/B1: 2.12775  Sterimol/B2: 2.23505  Sterimol/B3: 2.8311
  Sterimol/B4: 5.43868  Sterimol/L: 10.9389 
 
 Surface and Volume Properties
  Accessible surface: 342.312  Positive charged surface: 177.975  Negative charged surface: 164.337  Volume: 152.75
  Hydrophobic surface: 184.676  Hydrophilic surface: 157.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.