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IBS-ZINC02299332

 MMsINC code: MMs01827102
Type: Neutral
Formula: C14H13F3N2O3
SMILES:   FC(F)(F)C(=O)C1CCC=C1NNC(=O)c1ccccc1O
InChI:   InChI=1/C14H13F3N2O3/c15-14(16,17)12(21)8-5-3-6-10(8)18-19-13(22)9-4-1-2-7-11(9)20/h1-2,4,6-8,18,20H,3,5H2,(H,19,22)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.263 g/mol  logS: -2.84107  SlogP: 2.4718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219825  Sterimol/B1: 2.96963  Sterimol/B2: 3.09127  Sterimol/B3: 3.12548
  Sterimol/B4: 6.13816  Sterimol/L: 15.4404 
 
 Surface and Volume Properties
  Accessible surface: 514.389  Positive charged surface: 243.426  Negative charged surface: 270.963  Volume: 258.625
  Hydrophobic surface: 275.752  Hydrophilic surface: 238.637
 
 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.