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


PUBCHEM-ZINC06008131

 MMsINC code: MMs03486530
Type: Neutral
Formula: C8H13NO4
SMILES:   OC(=O)C1C(C)C(NC1C)C(O)=O
InChI:   InChI=1/C8H13NO4/c1-3-5(7(10)11)4(2)9-6(3)8(12)13/h3-6,9H,1-2H3,(H,10,11)(H,12,13)/t3-,4+,5-,6-/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)=21.944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.195 g/mol  logS: 0.01477  SlogP: -0.2318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29296  Sterimol/B1: 2.4114  Sterimol/B2: 2.44639  Sterimol/B3: 4.80316
  Sterimol/B4: 5.95291  Sterimol/L: 10.6489 
 
 Surface and Volume Properties
  Accessible surface: 363.807  Positive charged surface: 231.385  Negative charged surface: 132.421  Volume: 171.75
  Hydrophobic surface: 129.172  Hydrophilic surface: 234.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03486531
PUBCHEM-ZINC06008131