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PUBCHEM-ZINC03746235

 MMsINC code: MMs03068320
Type: Ionized
Formula: C18H10F6NO3-
SMILES:   FC(F)(F)c1ccccc1-c1[nH]c2c(cc(OC(F)(F)F)cc2)c1CC(=O)[O-]
InChI:   InChI=1/C18H11F6NO3/c19-17(20,21)13-4-2-1-3-10(13)16-12(8-15(26)27)11-7-9(28-18(22,23)24)5-6-14(11)25-16/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)=63.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.27 g/mol  logS: -6.60716  SlogP: 4.77607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673494  Sterimol/B1: 2.097  Sterimol/B2: 4.5796  Sterimol/B3: 4.72066
  Sterimol/B4: 5.64298  Sterimol/L: 16.4378 
 
 Surface and Volume Properties
  Accessible surface: 549.936  Positive charged surface: 185.418  Negative charged surface: 359.874  Volume: 303.625
  Hydrophobic surface: 268.79  Hydrophilic surface: 281.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03068319
PUBCHEM-ZINC03746235