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NCID-ZINC05574434

 MMsINC code: MMs02477042
Type: Neutral
Formula: C14H16F6N2O7
SMILES:   FC(F)(F)C(=O)NC1CC(OC(CNC(=O)C(F)(F)F)C1OC(=O)C)OC(=O)C
InChI:   InChI=1/C14H16F6N2O7/c1-5(23)27-9-3-7(22-12(26)14(18,19)20)10(28-6(2)24)8(29-9)4-21-11(25)13(15,16)17/h7-10H,3-4H2,1-2H3,(H,21,25)(H,22,26)/t7-,8+,9-,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.277 g/mol  logS: -3.3067  SlogP: 1.1616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175882  Sterimol/B1: 2.49434  Sterimol/B2: 3.86332  Sterimol/B3: 4.81341
  Sterimol/B4: 9.54082  Sterimol/L: 14.1851 
 
 Surface and Volume Properties
  Accessible surface: 594.677  Positive charged surface: 252.038  Negative charged surface: 342.639  Volume: 316.375
  Hydrophobic surface: 253.986  Hydrophilic surface: 340.691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.