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


NCID-ZINC01629900

 MMsINC code: MMs02275269
Type: Neutral
Formula: C12H13F3N2O5
SMILES:   FC(F)(F)COCC1=CN(C2OC(C=C2)CO)C(=O)NC1=O
InChI:   InChI=1/C12H13F3N2O5/c13-12(14,15)6-21-5-7-3-17(11(20)16-10(7)19)9-2-1-8(4-18)22-9/h1-3,8-9,18H,4-6H2,(H,16,19,20)/t8-,9-/m1/s1

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)=33.1744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.239 g/mol  logS: -2.01777  SlogP: 0.6943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842294  Sterimol/B1: 2.72215  Sterimol/B2: 3.7135  Sterimol/B3: 4.92686
  Sterimol/B4: 6.86251  Sterimol/L: 12.1447 
 
 Surface and Volume Properties
  Accessible surface: 486.749  Positive charged surface: 274.648  Negative charged surface: 212.102  Volume: 250.25
  Hydrophobic surface: 187.414  Hydrophilic surface: 299.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.