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


TYGER-ZINC04203153

 MMsINC code: MMs03950523
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)=27.3576 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: 0.153371  Sterimol/B1: 2.1774  Sterimol/B2: 2.9248  Sterimol/B3: 3.03965
  Sterimol/B4: 6.43086  Sterimol/L: 10.2958 
 
 Surface and Volume Properties
  Accessible surface: 360.681  Positive charged surface: 228.149  Negative charged surface: 132.531  Volume: 170.125
  Hydrophobic surface: 137.54  Hydrophilic surface: 223.141
 
 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


MMs03950524
TYGER-ZINC04203153