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PUBCHEM-ZINC05141479

 MMsINC code: MMs03213118
Type: Neutral
Formula: C15H12F3NO4
SMILES:   FC(F)(F)c1ccc(Oc2ccc(OC(C(O)=O)C)cc2)nc1
InChI:   InChI=1/C15H12F3NO4/c1-9(14(20)21)22-11-3-5-12(6-4-11)23-13-7-2-10(8-19-13)15(16,17)18/h2-9H,1H3,(H,20,21)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.258 g/mol  logS: -3.65069  SlogP: 4.0561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607658  Sterimol/B1: 2.25168  Sterimol/B2: 3.68325  Sterimol/B3: 4.63844
  Sterimol/B4: 4.94149  Sterimol/L: 16.3089 
 
 Surface and Volume Properties
  Accessible surface: 535.327  Positive charged surface: 266.105  Negative charged surface: 269.222  Volume: 269.25
  Hydrophobic surface: 306.125  Hydrophilic surface: 229.202
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03213119
PUBCHEM-ZINC05141479