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


PUBCHEM-ZINC03796127

 MMsINC code: MMs03076429
Type: Neutral
Formula: C6H9NO4
SMILES:   OC(=O)C1CC(NC1)C(O)=O
InChI:   InChI=1/C6H9NO4/c8-5(9)3-1-4(6(10)11)7-2-3/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4+/m1/s1

Download   format file 
Drug Similarity  |  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)=17.4333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.141 g/mol  logS: 0.54375  SlogP: -0.8663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111473  Sterimol/B1: 2.64711  Sterimol/B2: 2.85397  Sterimol/B3: 3.45279
  Sterimol/B4: 4.42231  Sterimol/L: 11.0348 
 
 Surface and Volume Properties
  Accessible surface: 322.124  Positive charged surface: 210.583  Negative charged surface: 111.541  Volume: 133.75
  Hydrophobic surface: 111.676  Hydrophilic surface: 210.448
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03076430
PUBCHEM-ZINC03796127