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CHEMSTAR-ZINC04208088

 MMsINC code: MMs01111615
Type: Neutral
Formula: C20H21F3N2O5
SMILES:   FC(F)(F)C(Oc1ccc(cc1)CC)(NC(=O)Nc1ccc(OC)cc1)C(OC)=O
InChI:   InChI=1/C20H21F3N2O5/c1-4-13-5-9-16(10-6-13)30-19(17(26)29-3,20(21,22)23)25-18(27)24-14-7-11-15(28-2)12-8-14/h5-12H,4H2,1-3H3,(H2,24,25,27)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.391 g/mol  logS: -5.85955  SlogP: 4.30957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103287  Sterimol/B1: 2.41885  Sterimol/B2: 4.06218  Sterimol/B3: 4.83625
  Sterimol/B4: 8.68042  Sterimol/L: 18.2615 
 
 Surface and Volume Properties
  Accessible surface: 675.075  Positive charged surface: 419.17  Negative charged surface: 255.905  Volume: 366.625
  Hydrophobic surface: 504.251  Hydrophilic surface: 170.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.