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IBS-ZINC01461585

 MMsINC code: MMs01769477
Type: Neutral
Formula: C9H11F3N2O4
SMILES:   FC(F)(F)C(=O)N1CCNC(=O)C1CC(OC)=O
InChI:   InChI=1/C9H11F3N2O4/c1-18-6(15)4-5-7(16)13-2-3-14(5)8(17)9(10,11)12/h5H,2-4H2,1H3,(H,13,16)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.191 g/mol  logS: -1.35161  SlogP: -0.1413  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.314465  Sterimol/B1: 2.54441  Sterimol/B2: 4.69328  Sterimol/B3: 5.01765
  Sterimol/B4: 5.13029  Sterimol/L: 10.79 
 
 Surface and Volume Properties
  Accessible surface: 410.338  Positive charged surface: 255.32  Negative charged surface: 155.018  Volume: 200.125
  Hydrophobic surface: 216.179  Hydrophilic surface: 194.159
 
 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.