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AURORAFEINCHEMIE-ZINC02552097

 MMsINC code: MMs00454489
Type: Neutral
Formula: C14H12F3NO5
SMILES:   FC(F)(F)C1=CC(=O)N(c2c1cc(OC)c(OC)c2)CC(O)=O
InChI:   InChI=1/C14H12F3NO5/c1-22-10-3-7-8(14(15,16)17)4-12(19)18(6-13(20)21)9(7)5-11(10)23-2/h3-5H,6H2,1-2H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.246 g/mol  logS: -3.29838  SlogP: 2.5006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073682  Sterimol/B1: 3.04885  Sterimol/B2: 3.21353  Sterimol/B3: 4.58438
  Sterimol/B4: 7.44616  Sterimol/L: 12.8198 
 
 Surface and Volume Properties
  Accessible surface: 496.518  Positive charged surface: 288.187  Negative charged surface: 208.331  Volume: 261
  Hydrophobic surface: 256.422  Hydrophilic surface: 240.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00454490
AURORAFEINCHEMIE-ZINC02552097