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PUBCHEM-ZINC03746235

 MMsINC code: MMs03068319
Type: Neutral
Formula: C18H11F6NO3
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.278 g/mol  logS: -6.34671  SlogP: 6.11077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912467  Sterimol/B1: 2.13148  Sterimol/B2: 4.93995  Sterimol/B3: 5.13968
  Sterimol/B4: 5.67073  Sterimol/L: 16.3678 
 
 Surface and Volume Properties
  Accessible surface: 555.585  Positive charged surface: 219.045  Negative charged surface: 334.072  Volume: 307
  Hydrophobic surface: 261.48  Hydrophilic surface: 294.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03068320
PUBCHEM-ZINC03746235