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


PUBCHEM-ZINC06378778

 MMsINC code: MMs03692086
Type: Neutral
Formula: C8H11NO3
SMILES:   O1C(CN(C)C1=O)COCC#C
InChI:   InChI=1/C8H11NO3/c1-3-4-11-6-7-5-9(2)8(10)12-7/h1,7H,4-6H2,2H3/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)=19.2956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.18 g/mol  logS: -0.94407  SlogP: 0.086808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624977  Sterimol/B1: 2.71197  Sterimol/B2: 3.23152  Sterimol/B3: 3.67672
  Sterimol/B4: 4.14913  Sterimol/L: 13.6833 
 
 Surface and Volume Properties
  Accessible surface: 391.264  Positive charged surface: 258.729  Negative charged surface: 132.535  Volume: 165.5
  Hydrophobic surface: 285.163  Hydrophilic surface: 106.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.