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


ACROSORGANICS-ZINC01700020

 MMsINC code: MMs00011352
Type: Ionized
Formula: C13H22O4-2
SMILES:   O=C([O-])CCCCCCCCCCCC(=O)[O-]
InChI:   InChI=1/C13H24O4/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17/h1-11H2,(H,14,15)(H,16,17)/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)=6.78051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.315 g/mol  logS: -3.87704  SlogP: 0.7773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018884  Sterimol/B1: 2.3689  Sterimol/B2: 2.37122  Sterimol/B3: 2.98803
  Sterimol/B4: 3.00001  Sterimol/L: 20.9505 
 
 Surface and Volume Properties
  Accessible surface: 541.631  Positive charged surface: 364.751  Negative charged surface: 176.88  Volume: 253
  Hydrophobic surface: 347.404  Hydrophilic surface: 194.227
 
 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:


MMs00011351
ACROSORGANICS-ZINC01700020