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


NCID-ZINC04536637

 MMsINC code: MMs02390418
Type: Ionized
Formula: C14H16O12-2
SMILES:   O(C(C(OC(=O)C)C(OC(=O)C)C(=O)[O-])C(OC(=O)C)C(=O)[O-])C(=O)C
InChI:   InChI=1/C14H18O12/c1-5(15)23-9(11(13(19)20)25-7(3)17)10(24-6(2)16)12(14(21)22)26-8(4)18/h9-12H,1-4H3,(H,19,20)(H,21,22)/p-2/t9-,10-,11+,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)=53.46 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.27 g/mol  logS: -1.76524  SlogP: -3.787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.393416  Sterimol/B1: 3.57225  Sterimol/B2: 3.98846  Sterimol/B3: 5.98146
  Sterimol/B4: 8.05235  Sterimol/L: 11.0725 
 
 Surface and Volume Properties
  Accessible surface: 582.979  Positive charged surface: 269.591  Negative charged surface: 313.388  Volume: 308.375
  Hydrophobic surface: 332.617  Hydrophilic surface: 250.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02390417
NCID-ZINC04536637