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


NCID-ZINC01716713

 MMsINC code: MMs02342288
Type: Ionized
Formula: C8H12O4-2
SMILES:   O=C([O-])C(CCC(C)C)C(=O)[O-]
InChI:   InChI=1/C8H14O4/c1-5(2)3-4-6(7(9)10)8(11)12/h5-6H,3-4H2,1-2H3,(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)=14.6517 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.18 g/mol  logS: -2.24769  SlogP: -1.4614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109413  Sterimol/B1: 2.34754  Sterimol/B2: 2.78733  Sterimol/B3: 3.48977
  Sterimol/B4: 5.52545  Sterimol/L: 11.4439 
 
 Surface and Volume Properties
  Accessible surface: 367.45  Positive charged surface: 191.311  Negative charged surface: 176.139  Volume: 163.75
  Hydrophobic surface: 168.699  Hydrophilic surface: 198.751
 
 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:


MMs02342287
NCID-ZINC01716713