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


PUBCHEM-ZINC04633769

 MMsINC code: MMs03143746
Type: Tautomer
Formula: C8H9NO3
SMILES:   O=C1CC(=O)C(=O)C=C1CCN
InChI:   InChI=1/C8H9NO3/c9-2-1-5-3-7(11)8(12)4-6(5)10/h3H,1-2,4,9H2

Download   format file 
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)=22.8683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.164 g/mol  logS: -0.70404  SlogP: -0.6274  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0995925  Sterimol/B1: 2.55917  Sterimol/B2: 2.69108  Sterimol/B3: 3.32808
  Sterimol/B4: 5.31939  Sterimol/L: 11.4309 
 
 Surface and Volume Properties
  Accessible surface: 344.243  Positive charged surface: 196.079  Negative charged surface: 148.164  Volume: 151.625
  Hydrophobic surface: 148.374  Hydrophilic surface: 195.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:  
   
Parent related molecule:


MMs03143745
PUBCHEM-ZINC04633769