logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


IBS-ZINC02304014

 MMsINC code: MMs01828040
Type: Neutral
Formula: C9H12F6N2O3
SMILES:   FC(F)(F)C(NC(=O)NCCCC(O)=O)(C(F)(F)F)C
InChI:   InChI=1/C9H12F6N2O3/c1-7(8(10,11)12,9(13,14)15)17-6(20)16-4-2-3-5(18)19/h2-4H2,1H3,(H,18,19)(H2,16,17,20)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=17.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.194 g/mol  logS: -2.17705  SlogP: 2.8735  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0618618  Sterimol/B1: 2.2809  Sterimol/B2: 2.44619  Sterimol/B3: 4.52605
  Sterimol/B4: 5.00781  Sterimol/L: 15.6931 
 
 Surface and Volume Properties
  Accessible surface: 467.136  Positive charged surface: 226.084  Negative charged surface: 241.052  Volume: 219
  Hydrophobic surface: 142.092  Hydrophilic surface: 325.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01828041
IBS-ZINC02304014