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


NCID-ZINC05179296

 MMsINC code: MMs02445711
Type: Ionized
Formula: C11H12O4-2
SMILES:   O=C([O-])C1C2CC(C=C2)C1CCC(=O)[O-]
InChI:   InChI=1/C11H14O4/c12-9(13)4-3-8-6-1-2-7(5-6)10(8)11(14)15/h1-2,6-8,10H,3-5H2,(H,12,13)(H,14,15)/p-2/t6-,7+,8-,10+/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)=62.4147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.213 g/mol  logS: -1.16475  SlogP: -1.2953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.238684  Sterimol/B1: 2.36674  Sterimol/B2: 2.58427  Sterimol/B3: 4.5337
  Sterimol/B4: 6.30699  Sterimol/L: 11.4634 
 
 Surface and Volume Properties
  Accessible surface: 385.407  Positive charged surface: 216.396  Negative charged surface: 169.011  Volume: 190.875
  Hydrophobic surface: 189.994  Hydrophilic surface: 195.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs02445710
NCID-ZINC05179296