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PUBCHEM-ZINC03742375

 MMsINC code: MMs03067298
Type: Ionized
Formula: C18H10F6NO2-
SMILES:   FC(F)(F)c1ccccc1-c1[nH]c2c(cccc2C(F)(F)F)c1CC(=O)[O-]
InChI:   InChI=1/C18H11F6NO2/c19-17(20,21)12-6-2-1-4-10(12)15-11(8-14(26)27)9-5-3-7-13(16(9)25-15)18(22,23)24/h1-7,25H,8H2,(H,26,27)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.271 g/mol  logS: -6.47438  SlogP: 4.78787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114917  Sterimol/B1: 2.40136  Sterimol/B2: 5.09522  Sterimol/B3: 5.42518
  Sterimol/B4: 5.55199  Sterimol/L: 13.8568 
 
 Surface and Volume Properties
  Accessible surface: 525.769  Positive charged surface: 175.799  Negative charged surface: 345.518  Volume: 296.125
  Hydrophobic surface: 279.879  Hydrophilic surface: 245.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs03067297
PUBCHEM-ZINC03742375