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


PUBCHEM-ZINC05515548

 MMsINC code: MMs03294643
Type: Neutral
Formula: C7H11NO6
SMILES:   OC(=O)C(N(CC(O)=O)CC(O)=O)C
InChI:   InChI=1/C7H11NO6/c1-4(7(13)14)8(2-5(9)10)3-6(11)12/h4H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t4-/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)=77.6535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.166 g/mol  logS: 0.19684  SlogP: -1.0693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216955  Sterimol/B1: 1.97521  Sterimol/B2: 2.86922  Sterimol/B3: 3.98742
  Sterimol/B4: 7.26643  Sterimol/L: 11.2904 
 
 Surface and Volume Properties
  Accessible surface: 374.101  Positive charged surface: 225.002  Negative charged surface: 149.099  Volume: 168.25
  Hydrophobic surface: 98.7893  Hydrophilic surface: 275.3117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs03294644
PUBCHEM-ZINC05515548