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IBS-ZINC02323074

 MMsINC code: MMs01832125
Type: Neutral
Formula: C18H17F3N2O4
SMILES:   FC(F)(F)C(O)(C(OC)=O)c1cc(C)c(NC(=O)Nc2ccccc2)cc1
InChI:   InChI=1/C18H17F3N2O4/c1-11-10-12(17(26,15(24)27-2)18(19,20)21)8-9-14(11)23-16(25)22-13-6-4-3-5-7-13/h3-10,26H,1-2H3,(H2,22,23,25)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=118.197 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.338 g/mol  logS: -4.6747  SlogP: 4.29332  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0622772  Sterimol/B1: 2.25013  Sterimol/B2: 2.51913  Sterimol/B3: 5.20415
  Sterimol/B4: 8.45274  Sterimol/L: 17.4783 
 
 Surface and Volume Properties
  Accessible surface: 605.72  Positive charged surface: 341.45  Negative charged surface: 264.269  Volume: 322.75
  Hydrophobic surface: 417.474  Hydrophilic surface: 188.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.