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NCID-ZINC01557178

 MMsINC code: MMs02220416
Type: Neutral
Formula: C12H11F3O4
SMILES:   FC(F)(F)COC(=O)c1c(C(O)=O)c(ccc1C)C
InChI:   InChI=1/C12H11F3O4/c1-6-3-4-7(2)9(8(6)10(16)17)11(18)19-5-12(13,14)15/h3-4H,5H2,1-2H3,(H,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.21 g/mol  logS: -3.76684  SlogP: 3.14064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10535  Sterimol/B1: 2.76376  Sterimol/B2: 3.48925  Sterimol/B3: 4.14017
  Sterimol/B4: 6.54521  Sterimol/L: 13.1085 
 
 Surface and Volume Properties
  Accessible surface: 462.581  Positive charged surface: 205.042  Negative charged surface: 257.539  Volume: 222.375
  Hydrophobic surface: 252.935  Hydrophilic surface: 209.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02220417
NCID-ZINC01557178