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


CHEMBRIDGE-ZINC02472823

 MMsINC code: MMs00709951
Type: Ionized
Formula: C14H18O4-2
SMILES:   O=C([O-])C1C\C(\CCC1C(=O)[O-])=C\CC=C(C)C
InChI:   InChI=1/C14H20O4/c1-9(2)4-3-5-10-6-7-11(13(15)16)12(8-10)14(17)18/h4-5,11-12H,3,6-8H2,1-2H3,(H,15,16)(H,17,18)/p-2/b10-5+/t11-,12-/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)=43.2356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.294 g/mol  logS: -2.85214  SlogP: 0.1852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126715  Sterimol/B1: 3.10097  Sterimol/B2: 4.12915  Sterimol/B3: 4.53372
  Sterimol/B4: 4.76115  Sterimol/L: 14.1039 
 
 Surface and Volume Properties
  Accessible surface: 491.971  Positive charged surface: 279.45  Negative charged surface: 212.521  Volume: 249.375
  Hydrophobic surface: 312.391  Hydrophilic surface: 179.58
 
 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:


MMs00709950
CHEMBRIDGE-ZINC02472823