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ASINEX-ZINC00909090

 MMsINC code: MMs00216135
Type: Neutral
Formula: C21H21F3N2O6
SMILES:   FC(F)(F)C1(O)NC(=O)NC(C1C(=O)c1ccc(OC)cc1)c1cc(OCC)c(O)cc1
InChI:   InChI=1/C21H21F3N2O6/c1-3-32-15-10-12(6-9-14(15)27)17-16(18(28)11-4-7-13(31-2)8-5-11)20(30,21(22,23)24)26-19(29)25-17/h4-10,16-17,27,30H,3H2,1-2H3,(H2,25,26,29)/t16-,17-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.401 g/mol  logS: -4.37923  SlogP: 3.4188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.338126  Sterimol/B1: 2.88678  Sterimol/B2: 3.14887  Sterimol/B3: 7.25472
  Sterimol/B4: 9.7807  Sterimol/L: 14.3411 
 
 Surface and Volume Properties
  Accessible surface: 664.828  Positive charged surface: 401.826  Negative charged surface: 263.002  Volume: 374.625
  Hydrophobic surface: 379.002  Hydrophilic surface: 285.826
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.