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


PUBCHEM-ZINC06524787

 MMsINC code: MMs03782836
Type: Neutral
Formula: C9H9FN2O4
SMILES:   FC1=CC(OC1N1C=CC(=O)NC1=O)CO
InChI:   InChI=1/C9H9FN2O4/c10-6-3-5(4-13)16-8(6)12-2-1-7(14)11-9(12)15/h1-3,5,8,13H,4H2,(H,11,14,15)/t5-,8+/m0/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)=27.225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.179 g/mol  logS: -1.17179  SlogP: -0.2686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207346  Sterimol/B1: 2.54986  Sterimol/B2: 3.7126  Sterimol/B3: 4.17592
  Sterimol/B4: 5.47243  Sterimol/L: 10.58 
 
 Surface and Volume Properties
  Accessible surface: 373.169  Positive charged surface: 214.609  Negative charged surface: 158.56  Volume: 180.75
  Hydrophobic surface: 189.654  Hydrophilic surface: 183.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.