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ANALYTICONDISCOVERY-ZINC04235800

 MMsINC code: MMs00031557
Type: Neutral
Formula: C23H21F3N2O6
SMILES:   FC(F)(F)c1ccc(cc1)C(=O)NC1C2OCC(OC(=O)Nc3ccc(cc3)C(=O)C)C2OC
1
InChI:   InChI=1/C23H21F3N2O6/c1-12(29)13-4-8-16(9-5-13)27-22(31)34-18-11-33-19-17(10-32-20(18)19)28-21(30)14-2-6-15(7-3-14)23(24,25)26/h2-9,17-20H,10-11H2,1H3,(H,27,31)(H,28,30)/t17-,18+,19+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.423 g/mol  logS: -5.55604  SlogP: 3.7328  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176771  Sterimol/B1: 2.96236  Sterimol/B2: 3.45019  Sterimol/B3: 3.66903
  Sterimol/B4: 4.72306  Sterimol/L: 25.379 
 
 Surface and Volume Properties
  Accessible surface: 738.975  Positive charged surface: 406.541  Negative charged surface: 332.434  Volume: 403.75
  Hydrophobic surface: 476.636  Hydrophilic surface: 262.339
 
 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.