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ANALYTICONDISCOVERY-ZINC04222868

 MMsINC code: MMs00031369
Type: Neutral
Formula: C21H25F3N2O5
SMILES:   FC(F)(F)c1cc(NC(OC2C3OCC(NC(=O)C4CCCCC4)C3OC2)=O)ccc1
InChI:   InChI=1/C21H25F3N2O5/c22-21(23,24)13-7-4-8-14(9-13)25-20(28)31-16-11-30-17-15(10-29-18(16)17)26-19(27)12-5-2-1-3-6-12/h4,7-9,12,15-18H,1-3,5-6,10-11H2,(H,25,28)(H,26,27)/t15-,16+,17+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.434 g/mol  logS: -5.33039  SlogP: 3.7967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207437  Sterimol/B1: 2.7457  Sterimol/B2: 3.36711  Sterimol/B3: 3.6875
  Sterimol/B4: 6.04889  Sterimol/L: 22.0457 
 
 Surface and Volume Properties
  Accessible surface: 704.392  Positive charged surface: 450.373  Negative charged surface: 254.019  Volume: 381.25
  Hydrophobic surface: 492.236  Hydrophilic surface: 212.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.