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NCID-ZINC01717149

 MMsINC code: MMs02342652
Type: Ionized
Formula: C11H9FO4-2
SMILES:   Fc1ccc(cc1)C(CC(=O)[O-])CC(=O)[O-]
InChI:   InChI=1/C11H11FO4/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8H,5-6H2,(H,13,14)(H,15,16)/p-2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.187 g/mol  logS: -1.86587  SlogP: -0.8107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258854  Sterimol/B1: 2.51453  Sterimol/B2: 3.91173  Sterimol/B3: 4.54926
  Sterimol/B4: 4.68308  Sterimol/L: 11.967 
 
 Surface and Volume Properties
  Accessible surface: 398.412  Positive charged surface: 166.99  Negative charged surface: 231.422  Volume: 194.625
  Hydrophobic surface: 226.424  Hydrophilic surface: 171.988
 
 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:


MMs02342651
NCID-ZINC01717149