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


PUBCHEM-ZINC02008597

 MMsINC code: MMs02847796
Type: Ionized
Formula: C12H23O3-
SMILES:   OC(CCCCCC)CCCCC(=O)[O-]
InChI:   InChI=1/C12H24O3/c1-2-3-4-5-8-11(13)9-6-7-10-12(14)15/h11,13H,2-10H2,1H3,(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)=6.49374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.313 g/mol  logS: -2.72138  SlogP: 1.628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256092  Sterimol/B1: 2.4968  Sterimol/B2: 3.04742  Sterimol/B3: 3.2643
  Sterimol/B4: 3.71362  Sterimol/L: 19.1519 
 
 Surface and Volume Properties
  Accessible surface: 511.855  Positive charged surface: 372.031  Negative charged surface: 139.823  Volume: 238.125
  Hydrophobic surface: 355.597  Hydrophilic surface: 156.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02847795
PUBCHEM-ZINC02008597