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


TYGER-ZINC04203153

 MMsINC code: MMs03950524
Type: Ionized
Formula: C8H12NO4-
SMILES:   O=C([O-])C1C(C)C([NH2+]C1C)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)/p-1/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)=11.9444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.187 g/mol  logS: -0.48174  SlogP: -3.9274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.356088  Sterimol/B1: 2.40744  Sterimol/B2: 3.31621  Sterimol/B3: 4.31411
  Sterimol/B4: 5.91321  Sterimol/L: 8.89802 
 
 Surface and Volume Properties
  Accessible surface: 349.505  Positive charged surface: 196.327  Negative charged surface: 153.178  Volume: 166
  Hydrophobic surface: 138.264  Hydrophilic surface: 211.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03950523
TYGER-ZINC04203153