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


NCID-ZINC04921471

 MMsINC code: MMs02416450
Type: Ionized
Formula: C8H12O4-2
SMILES:   O=C([O-])C(C(C(=O)[O-])(C)C)(C)C
InChI:   InChI=1/C8H14O4/c1-7(2,5(9)10)8(3,4)6(11)12/h1-4H3,(H,9,10)(H,11,12)/p-2

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)=60.9202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -0.67404  SlogP: -1.4614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.542927  Sterimol/B1: 2.3809  Sterimol/B2: 3.74447  Sterimol/B3: 4.86205
  Sterimol/B4: 4.91118  Sterimol/L: 8.99974 
 
 Surface and Volume Properties
  Accessible surface: 329.649  Positive charged surface: 174.545  Negative charged surface: 155.104  Volume: 163
  Hydrophobic surface: 152.271  Hydrophilic surface: 177.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02416449
NCID-ZINC04921471