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MAYBRIDGE-ZINC03103612

 MMsINC code: MMs02160256
Type: Neutral
Formula: C15H15F3N2O5
SMILES:   FC(F)(F)C(NC(=O)c1occc1)(NCc1occc1)C(OCC)=O
InChI:   InChI=1/C15H15F3N2O5/c1-2-23-13(22)14(15(16,17)18,19-9-10-5-3-7-24-10)20-12(21)11-6-4-8-25-11/h3-8,19H,2,9H2,1H3,(H,20,21)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.288 g/mol  logS: -4.44332  SlogP: 2.9002  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146277  Sterimol/B1: 2.17599  Sterimol/B2: 2.43476  Sterimol/B3: 5.84369
  Sterimol/B4: 9.53064  Sterimol/L: 14.6428 
 
 Surface and Volume Properties
  Accessible surface: 575.151  Positive charged surface: 277.752  Negative charged surface: 297.399  Volume: 294.75
  Hydrophobic surface: 404.97  Hydrophilic surface: 170.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.