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CHEMSTAR-ZINC04016954

MMsINC code: MMs01087805

Type: Neutral
Formula: C19H18F3NO5
SMILES:   FC(F)(F)C(O)(C(OC)=O)c1ccc(N(CC)C(Oc2ccccc2)=O)cc1
InChI:   InChI=1/C19H18F3NO5/c1-3-23(17(25)28-15-7-5-4-6-8-15)14-11-9-13(10-12-14)18(26,16(24)27-2)19(20,21)22/h4-12,26H,3H2,1-2H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=125.953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.349 g/mol  logS: -4.87952  SlogP: 4.3662  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0848511  Sterimol/B1: 2.4272  Sterimol/B2: 3.70585  Sterimol/B3: 3.92501
  Sterimol/B4: 8.6072  Sterimol/L: 16.79 
 
 Surface and Volume Properties
  Accessible surface: 630.294  Positive charged surface: 355.752  Negative charged surface: 274.541  Volume: 339.5
  Hydrophobic surface: 448.379  Hydrophilic surface: 181.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.