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


CHEMBLOCK-ZINC04710363

 MMsINC code: MMs00572218
Type: Neutral
Formula: C11H11FN2O4
SMILES:   Fc1cc([N+](=O)[O-])ccc1N1CCCC1C(O)=O
InChI:   InChI=1/C11H11FN2O4/c12-8-6-7(14(17)18)3-4-9(8)13-5-1-2-10(13)11(15)16/h3-4,6,10H,1-2,5H2,(H,15,16)/t10-/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)=126.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.217 g/mol  logS: -2.94572  SlogP: 1.7873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155423  Sterimol/B1: 2.30096  Sterimol/B2: 2.97834  Sterimol/B3: 4.52247
  Sterimol/B4: 5.63818  Sterimol/L: 12.3836 
 
 Surface and Volume Properties
  Accessible surface: 427.604  Positive charged surface: 225.21  Negative charged surface: 202.393  Volume: 210.625
  Hydrophobic surface: 252.842  Hydrophilic surface: 174.762
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00572219
CHEMBLOCK-ZINC04710363