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


CHEMDIV-ZINC04008274

 MMsINC code: MMs00922664
Type: Ionized
Formula: C11H17O4-
SMILES:   O1C(=O)C(CC1CCCCC)CC(=O)[O-]
InChI:   InChI=1/C11H18O4/c1-2-3-4-5-9-6-8(7-10(12)13)11(14)15-9/h8-9H,2-7H2,1H3,(H,12,13)/p-1/t8-,9+/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)=6.7272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.253 g/mol  logS: -2.31865  SlogP: 0.6384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582727  Sterimol/B1: 2.95758  Sterimol/B2: 3.57191  Sterimol/B3: 3.58217
  Sterimol/B4: 3.83829  Sterimol/L: 15.5223 
 
 Surface and Volume Properties
  Accessible surface: 447.472  Positive charged surface: 289.796  Negative charged surface: 157.676  Volume: 212
  Hydrophobic surface: 281.767  Hydrophilic surface: 165.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00922663
CHEMDIV-ZINC04008274