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


IFLAB-ZINC02697730

 MMsINC code: MMs01995331
Type: Ionized
Formula: C12H17O7-
SMILES:   O1C2C(OC1(C)C)C1OC(OC1OC2C(=O)[O-])(C)C
InChI:   InChI=1/C12H18O7/c1-11(2)16-5-6(17-11)8-10(15-7(5)9(13)14)19-12(3,4)18-8/h5-8,10H,1-4H3,(H,13,14)/p-1/t5-,6+,7-,8-,10-/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)=72.5739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.261 g/mol  logS: -2.30804  SlogP: -0.8672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139948  Sterimol/B1: 2.31799  Sterimol/B2: 2.3823  Sterimol/B3: 4.62299
  Sterimol/B4: 7.27473  Sterimol/L: 12.3789 
 
 Surface and Volume Properties
  Accessible surface: 461.609  Positive charged surface: 285.863  Negative charged surface: 175.746  Volume: 237.625
  Hydrophobic surface: 255.257  Hydrophilic surface: 206.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs01995330
IFLAB-ZINC02697730