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


PUBCHEM-ZINC00392761

 MMsINC code: MMs02672282
Type: Ionized
Formula: C13H15O6-
SMILES:   O1CCOC12CC(C13C2CCC(OC1=O)C3)C(=O)[O-]
InChI:   InChI=1/C13H16O6/c14-10(15)8-6-13(17-3-4-18-13)9-2-1-7-5-12(8,9)11(16)19-7/h7-9H,1-6H2,(H,14,15)/p-1/t7-,8+,9-,12+/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)=54.6584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.257 g/mol  logS: -1.46253  SlogP: -0.7888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272871  Sterimol/B1: 2.50187  Sterimol/B2: 2.8782  Sterimol/B3: 4.27522
  Sterimol/B4: 8.07631  Sterimol/L: 10.6184 
 
 Surface and Volume Properties
  Accessible surface: 413.538  Positive charged surface: 279.254  Negative charged surface: 134.284  Volume: 226.25
  Hydrophobic surface: 271.959  Hydrophilic surface: 141.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs02672281
PUBCHEM-ZINC00392761