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NCID-ZINC05574438

 MMsINC code: MMs02477043
Type: Neutral
Formula: C13H16F6N2O6
SMILES:   FC(F)(F)C(=O)NC1CC(OC(CNC(=O)C(F)(F)F)C1OC(=O)C)OC
InChI:   InChI=1/C13H16F6N2O6/c1-5(22)26-9-6(21-11(24)13(17,18)19)3-8(25-2)27-7(9)4-20-10(23)12(14,15)16/h6-9H,3-4H2,1-2H3,(H,20,23)(H,21,24)/t6-,7-,8-,9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.267 g/mol  logS: -3.03381  SlogP: 1.2449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144747  Sterimol/B1: 2.26242  Sterimol/B2: 2.48597  Sterimol/B3: 5.55893
  Sterimol/B4: 9.26455  Sterimol/L: 16.0943 
 
 Surface and Volume Properties
  Accessible surface: 595.174  Positive charged surface: 272.773  Negative charged surface: 322.401  Volume: 299
  Hydrophobic surface: 255.817  Hydrophilic surface: 339.357
 
 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.