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


PUBCHEM-ZINC04419517

 MMsINC code: MMs03120382
Type: Neutral
Formula: C8H11NO4
SMILES:   O1C=C(OC)C(=O)C=C1C(O)CN
InChI:   InChI=1/C8H11NO4/c1-12-8-4-13-7(2-5(8)10)6(11)3-9/h2,4,6,11H,3,9H2,1H3/t6-/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)=50.9107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.179 g/mol  logS: -0.83097  SlogP: -0.723  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0704157  Sterimol/B1: 2.2973  Sterimol/B2: 2.93542  Sterimol/B3: 3.65189
  Sterimol/B4: 5.30877  Sterimol/L: 12.8762 
 
 Surface and Volume Properties
  Accessible surface: 381.664  Positive charged surface: 260.654  Negative charged surface: 121.009  Volume: 167.25
  Hydrophobic surface: 217.775  Hydrophilic surface: 163.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.