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ANALYTICONDISCOVERY-ZINC04222830

 MMsINC code: MMs00031331
Type: Neutral
Formula: C21H25F3N2O5
SMILES:   FC(F)(F)c1ccc(cc1)C(=O)NC1C2OCC(OC(=O)NC3CCCCC3)C2OC1
InChI:   InChI=1/C21H25F3N2O5/c22-21(23,24)13-8-6-12(7-9-13)19(27)26-15-10-29-18-16(11-30-17(15)18)31-20(28)25-14-4-2-1-3-5-14/h6-9,14-18H,1-5,10-11H2,(H,25,28)(H,26,27)/t15-,16+,17+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=89.1407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.434 g/mol  logS: -4.89105  SlogP: 3.3404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246632  Sterimol/B1: 2.83189  Sterimol/B2: 2.9504  Sterimol/B3: 4.52763
  Sterimol/B4: 5.4858  Sterimol/L: 23.3071 
 
 Surface and Volume Properties
  Accessible surface: 710.614  Positive charged surface: 447.142  Negative charged surface: 263.472  Volume: 381.75
  Hydrophobic surface: 491.764  Hydrophilic surface: 218.85
 
 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.