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


PUBCHEM-ZINC01531054

 MMsINC code: MMs02813419
Type: Neutral
Formula: C6H9NO6
SMILES:   OC(=O)C(NC(=O)C(O)=O)CCO
InChI:   InChI=1/C6H9NO6/c8-2-1-3(5(10)11)7-4(9)6(12)13/h3,8H,1-2H2,(H,7,9)(H,10,11)(H,12,13)/t3-/m0/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)=38.6645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.139 g/mol  logS: 0.24598  SlogP: -1.9772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104243  Sterimol/B1: 2.69668  Sterimol/B2: 3.45171  Sterimol/B3: 4.32378
  Sterimol/B4: 5.17553  Sterimol/L: 11.0518 
 
 Surface and Volume Properties
  Accessible surface: 369.032  Positive charged surface: 221.413  Negative charged surface: 147.619  Volume: 156.5
  Hydrophobic surface: 82.5596  Hydrophilic surface: 286.4724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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:  
   

Ions/Tautomers related molecules


MMs02813420
PUBCHEM-ZINC01531054