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


PUBCHEM-ZINC05631661

MMsINC code: MMs03329568

Type: Tautomer
Formula: C8H11NO6
SMILES:   OC(=O)C(N/C(/O)=C/C(=O)C)CC(O)=O
InChI:   InChI=1/C8H11NO6/c1-4(10)2-6(11)9-5(8(14)15)3-7(12)13/h2,5,9,11H,3H2,1H3,(H,12,13)(H,14,15)/b6-2-/t5-/m0/s1

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)=27.6503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.177 g/mol  logS: 0.19435  SlogP: -0.5077  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0848688  Sterimol/B1: 2.66409  Sterimol/B2: 3.35086  Sterimol/B3: 4.56734
  Sterimol/B4: 5.12173  Sterimol/L: 12.0613 
 
 Surface and Volume Properties
  Accessible surface: 408.665  Positive charged surface: 240.54  Negative charged surface: 168.125  Volume: 184.375
  Hydrophobic surface: 158.929  Hydrophilic surface: 249.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 6  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:  
   
Parent related molecule:


MMs03329564
PUBCHEM-ZINC05631661