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PUBCHEM-ZINC03746236

 MMsINC code: MMs03068322
Type: Ionized
Formula: C18H10F6NO3-
SMILES:   FC(F)(F)c1cc(ccc1)-c1[nH]c2c(cc(OC(F)(F)F)cc2)c1CC(=O)[O-]
InChI:   InChI=1/C18H11F6NO3/c19-17(20,21)10-3-1-2-9(6-10)16-13(8-15(26)27)12-7-11(28-18(22,23)24)4-5-14(12)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)=66.5837 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: 0.0714304  Sterimol/B1: 2.23645  Sterimol/B2: 4.12664  Sterimol/B3: 5.42754
  Sterimol/B4: 5.57183  Sterimol/L: 16.9429 
 
 Surface and Volume Properties
  Accessible surface: 574.101  Positive charged surface: 184.523  Negative charged surface: 385.01  Volume: 307.125
  Hydrophobic surface: 257.981  Hydrophilic surface: 316.12
 
 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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MMs03068321
PUBCHEM-ZINC03746236