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AURORAFEINCHEMIE-ZINC05219606

 MMsINC code: MMs00472978
Type: Neutral
Formula: C14H17F3N2O4
SMILES:   FC(F)(F)Oc1ccc(NC(=O)NC(CC(C)C)C(O)=O)cc1
InChI:   InChI=1/C14H17F3N2O4/c1-8(2)7-11(12(20)21)19-13(22)18-9-3-5-10(6-4-9)23-14(15,16)17/h3-6,8,11H,7H2,1-2H3,(H,20,21)(H2,18,19,22)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.294 g/mol  logS: -4.17278  SlogP: 3.6259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062243  Sterimol/B1: 2.52578  Sterimol/B2: 2.97083  Sterimol/B3: 3.93046
  Sterimol/B4: 7.42461  Sterimol/L: 16.9148 
 
 Surface and Volume Properties
  Accessible surface: 556.317  Positive charged surface: 288.065  Negative charged surface: 268.253  Volume: 283
  Hydrophobic surface: 261.031  Hydrophilic surface: 295.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00472979
AURORAFEINCHEMIE-ZINC05219606