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


PUBCHEM-ZINC02029343

 MMsINC code: MMs02858495
Type: Ionized
Formula: C11H18O4-2
SMILES:   O=C([O-])C(CCCCCC(C(=O)[O-])C)C
InChI:   InChI=1/C11H20O4/c1-8(10(12)13)6-4-3-5-7-9(2)11(14)15/h8-9H,3-7H2,1-2H3,(H,12,13)(H,14,15)/p-2/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)=21.2904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.261 g/mol  logS: -2.2197  SlogP: -0.2911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662557  Sterimol/B1: 2.25073  Sterimol/B2: 2.3567  Sterimol/B3: 4.17443
  Sterimol/B4: 4.61116  Sterimol/L: 15.3417 
 
 Surface and Volume Properties
  Accessible surface: 457.391  Positive charged surface: 274.654  Negative charged surface: 182.738  Volume: 216.875
  Hydrophobic surface: 257.494  Hydrophilic surface: 199.897
 
 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:


MMs02858494
PUBCHEM-ZINC02029343