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


PUBCHEM-ZINC03842949

 MMsINC code: MMs03077783
Type: Neutral
Formula: C9H9FN2O4
SMILES:   FC1=CN(C2OCC(=C2)CO)C(=O)NC1=O
InChI:   InChI=1/C9H9FN2O4/c10-6-2-12(9(15)11-8(6)14)7-1-5(3-13)4-16-7/h1-2,7,13H,3-4H2,(H,11,14,15)/t7-/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)=4.67671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.179 g/mol  logS: -1.18138  SlogP: -0.267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139185  Sterimol/B1: 2.57827  Sterimol/B2: 2.58818  Sterimol/B3: 4.26935
  Sterimol/B4: 4.41655  Sterimol/L: 12.2504 
 
 Surface and Volume Properties
  Accessible surface: 394.858  Positive charged surface: 249.499  Negative charged surface: 145.36  Volume: 183.5
  Hydrophobic surface: 188.049  Hydrophilic surface: 206.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.