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


PUBCHEM-ZINC05920488

 MMsINC code: MMs03443797
Type: Tautomer
Formula: C7H11NO4
SMILES:   OC(=O)C(N/C(/O)=C\C(=O)C)C
InChI:   InChI=1/C7H11NO4/c1-4(9)3-6(10)8-5(2)7(11)12/h3,5,8,10H,1-2H3,(H,11,12)/b6-3+/t5-/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)=22.592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.168 g/mol  logS: -0.2551  SlogP: 0.0375  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0989764  Sterimol/B1: 2.21933  Sterimol/B2: 3.46129  Sterimol/B3: 3.73928
  Sterimol/B4: 4.50492  Sterimol/L: 11.5 
 
 Surface and Volume Properties
  Accessible surface: 371.476  Positive charged surface: 234.386  Negative charged surface: 137.09  Volume: 158.25
  Hydrophobic surface: 185.413  Hydrophilic surface: 186.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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:


MMs03443796
PUBCHEM-ZINC05920488