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


NCID-ZINC01737909

 MMsINC code: MMs02358642
Type: Neutral
Formula: C7H11NO5
SMILES:   OC(=O)C(C(NC(=O)C)C(O)=O)C
InChI:   InChI=1/C7H11NO5/c1-3(6(10)11)5(7(12)13)8-4(2)9/h3,5H,1-2H3,(H,8,9)(H,10,11)(H,12,13)/t3-,5-/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)=14.4648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.167 g/mol  logS: 0.15416  SlogP: -0.7036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253102  Sterimol/B1: 1.969  Sterimol/B2: 4.28581  Sterimol/B3: 4.71226
  Sterimol/B4: 5.17836  Sterimol/L: 10.0343 
 
 Surface and Volume Properties
  Accessible surface: 369.15  Positive charged surface: 212.289  Negative charged surface: 156.861  Volume: 161.5
  Hydrophobic surface: 150.77  Hydrophilic surface: 218.38
 
 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


MMs02358643
NCID-ZINC01737909