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


PUBCHEM-ZINC06855027

 MMsINC code: MMs03874716
Type: Neutral
Formula: C8H11NO3
SMILES:   OC(=O)/C(/NC(=O)C)=C/C=C/C
InChI:   InChI=1/C8H11NO3/c1-3-4-5-7(8(11)12)9-6(2)10/h3-5H,1-2H3,(H,9,10)(H,11,12)/b4-3+,7-5-

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)=41.0024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.18 g/mol  logS: -1.47776  SlogP: 0.6671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489213  Sterimol/B1: 2.6191  Sterimol/B2: 2.90499  Sterimol/B3: 3.67171
  Sterimol/B4: 6.10952  Sterimol/L: 11.0302 
 
 Surface and Volume Properties
  Accessible surface: 383.304  Positive charged surface: 226.325  Negative charged surface: 156.979  Volume: 165.75
  Hydrophobic surface: 231.554  Hydrophilic surface: 151.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03874717
PUBCHEM-ZINC06855027