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


NCID-ZINC01714627

 MMsINC code: MMs02340743
Type: Ionized
Formula: C10H14O4-2
SMILES:   O=C([O-])C1CC(CCC1)CCC(=O)[O-]
InChI:   InChI=1/C10H16O4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h7-8H,1-6H2,(H,11,12)(H,13,14)/p-2/t7-,8-/m1/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)=21.3827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.218 g/mol  logS: -1.91589  SlogP: -0.9272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100203  Sterimol/B1: 2.41544  Sterimol/B2: 2.9708  Sterimol/B3: 2.99826
  Sterimol/B4: 5.88475  Sterimol/L: 13.1304 
 
 Surface and Volume Properties
  Accessible surface: 395.697  Positive charged surface: 233.64  Negative charged surface: 162.056  Volume: 186.875
  Hydrophobic surface: 213.672  Hydrophilic surface: 182.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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:


MMs02340742
NCID-ZINC01714627