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


PUBCHEM-ZINC05820435

 MMsINC code: MMs03399423
Type: Ionized
Formula: C12H21O4-
SMILES:   O(C(=O)C)CC(CCCCCC)CC(=O)[O-]
InChI:   InChI=1/C12H22O4/c1-3-4-5-6-7-11(8-12(14)15)9-16-10(2)13/h11H,3-9H2,1-2H3,(H,14,15)/p-1/t11-/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)=6.49983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.296 g/mol  logS: -3.12392  SlogP: 1.2761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505682  Sterimol/B1: 2.79354  Sterimol/B2: 3.50481  Sterimol/B3: 4.20392
  Sterimol/B4: 5.41927  Sterimol/L: 17.1146 
 
 Surface and Volume Properties
  Accessible surface: 502.432  Positive charged surface: 341.436  Negative charged surface: 160.996  Volume: 241.625
  Hydrophobic surface: 353.073  Hydrophilic surface: 149.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03399422
PUBCHEM-ZINC05820435