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


NCID-ZINC05541275

 MMsINC code: MMs02471921
Type: Neutral
Formula: C9H11FN2O5
SMILES:   FC1C(O)C(OC1N1C=CC(=O)NC1=O)CO
InChI:   InChI=1/C9H11FN2O5/c10-6-7(15)4(3-13)17-8(6)12-2-1-5(14)11-9(12)16/h1-2,4,6-8,13,15H,3H2,(H,11,14,16)/t4-,6-,7+,8-/m0/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)=27.7147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.194 g/mol  logS: -0.39788  SlogP: -1.112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101718  Sterimol/B1: 2.50186  Sterimol/B2: 3.20291  Sterimol/B3: 3.68219
  Sterimol/B4: 5.98733  Sterimol/L: 12.3788 
 
 Surface and Volume Properties
  Accessible surface: 406.66  Positive charged surface: 255.797  Negative charged surface: 150.863  Volume: 194.75
  Hydrophobic surface: 167.586  Hydrophilic surface: 239.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.