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AURORAFEINCHEMIE-ZINC03958476

 MMsINC code: MMs00459671
Type: Ionized
Formula: C20H22F3N2O6-
SMILES:   FC(F)(F)C1=CC(=O)N(c2c1cc(OC)c(OC)c2)CC(=O)NC(CC(C)C)C(=O)[O
-]
InChI:   InChI=1/C20H23F3N2O6/c1-10(2)5-13(19(28)29)24-17(26)9-25-14-8-16(31-4)15(30-3)6-11(14)12(7-18(25)27)20(21,22)23/h6-8,10,13H,5,9H2,1-4H3,(H,24,26)(H,28,29)/p-1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.398 g/mol  logS: -5.29082  SlogP: 1.6968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642484  Sterimol/B1: 3.4447  Sterimol/B2: 4.03662  Sterimol/B3: 4.70886
  Sterimol/B4: 7.3459  Sterimol/L: 16.6654 
 
 Surface and Volume Properties
  Accessible surface: 641.604  Positive charged surface: 380.125  Negative charged surface: 261.479  Volume: 377.25
  Hydrophobic surface: 373.792  Hydrophilic surface: 267.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs00459670
AURORAFEINCHEMIE-ZINC03958476