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


NCID-ZINC01673554

 MMsINC code: MMs02309403
Type: Neutral
Formula: C9H9NO5
SMILES:   O=C1C=C(N(CC)C(=C1)C(O)=O)C(O)=O
InChI:   InChI=1/C9H9NO5/c1-2-10-6(8(12)13)3-5(11)4-7(10)9(14)15/h3-4H,2H2,1H3,(H,12,13)(H,14,15)

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)=63.9817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.173 g/mol  logS: -1.43025  SlogP: -0.172  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0820116  Sterimol/B1: 2.05936  Sterimol/B2: 2.55678  Sterimol/B3: 3.38575
  Sterimol/B4: 7.85773  Sterimol/L: 11.4824 
 
 Surface and Volume Properties
  Accessible surface: 370.929  Positive charged surface: 218.665  Negative charged surface: 152.264  Volume: 176
  Hydrophobic surface: 132.925  Hydrophilic surface: 238.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02309404
NCID-ZINC01673554