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


PUBCHEM-ZINC05601239

 MMsINC code: MMs03320665
Type: Neutral
Formula: C8H11NO3
SMILES:   O1C(CNC1=O)COCC#CC
InChI:   InChI=1/C8H11NO3/c1-2-3-4-11-6-7-5-9-8(10)12-7/h7H,4-6H2,1H3,(H,9,10)/t7-/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)=13.6693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.18 g/mol  logS: -1.38046  SlogP: 0.134708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0522633  Sterimol/B1: 2.93189  Sterimol/B2: 3.38114  Sterimol/B3: 3.67628
  Sterimol/B4: 4.22738  Sterimol/L: 13.6924 
 
 Surface and Volume Properties
  Accessible surface: 398.997  Positive charged surface: 263.019  Negative charged surface: 135.978  Volume: 164.625
  Hydrophobic surface: 225.898  Hydrophilic surface: 173.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.