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


PUBCHEM-ZINC05496886

 MMsINC code: MMs03286594
Type: Neutral
Formula: C12H15FN2O6
SMILES:   FC1=CN(C2OC(C3OC(OC23)(C)C)CO)C(=O)NC1=O
InChI:   InChI=1/C12H15FN2O6/c1-12(2)20-7-6(4-16)19-10(8(7)21-12)15-3-5(13)9(17)14-11(15)18/h3,6-8,10,16H,4H2,1-2H3,(H,14,17,18)/t6-,7-,8+,10-/m1/s1

Download   format file 
Drug Similarity  |  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)=78.6603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.258 g/mol  logS: -1.81047  SlogP: -0.3047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.243983  Sterimol/B1: 3.9259  Sterimol/B2: 4.09774  Sterimol/B3: 5.04412
  Sterimol/B4: 5.7566  Sterimol/L: 11.6669 
 
 Surface and Volume Properties
  Accessible surface: 465.457  Positive charged surface: 280.323  Negative charged surface: 185.135  Volume: 243.625
  Hydrophobic surface: 231.811  Hydrophilic surface: 233.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.