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


PUBCHEM-ZINC03869295

 MMsINC code: MMs03078421
Type: Neutral
Formula: C10H11NO5
SMILES:   O(C(C(O)=O)=C)C1C=C(C=CC1N)C(O)=O
InChI:   InChI=1/C10H11NO5/c1-5(9(12)13)16-8-4-6(10(14)15)2-3-7(8)11/h2-4,7-8H,1,11H2,(H,12,13)(H,14,15)/t7-,8+/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)=54.707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.2 g/mol  logS: -1.02629  SlogP: -0.122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.189073  Sterimol/B1: 2.18651  Sterimol/B2: 3.39968  Sterimol/B3: 4.90625
  Sterimol/B4: 6.1945  Sterimol/L: 12.1343 
 
 Surface and Volume Properties
  Accessible surface: 419.607  Positive charged surface: 245.836  Negative charged surface: 173.771  Volume: 197.25
  Hydrophobic surface: 115.474  Hydrophilic surface: 304.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs03078422
PUBCHEM-ZINC03869295