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


NCID-ZINC04802496

 MMsINC code: MMs02407559
Type: Neutral
Formula: C18H18O12
SMILES:   O(C(=O)c1c(C(OC)=O)c(C(OC)=O)c(C(OC)=O)c(C(OC)=O)c1C(OC)=O)C
InChI:   InChI=1/C18H18O12/c1-25-13(19)7-8(14(20)26-2)10(16(22)28-4)12(18(24)30-6)11(17(23)29-5)9(7)15(21)27-3/h1-6H3

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)=83.6014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.33 g/mol  logS: -3.67526  SlogP: 0.4062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0751221  Sterimol/B1: 3.13621  Sterimol/B2: 3.77485  Sterimol/B3: 4.48261
  Sterimol/B4: 9.47084  Sterimol/L: 13.1465 
 
 Surface and Volume Properties
  Accessible surface: 651.542  Positive charged surface: 481.285  Negative charged surface: 170.257  Volume: 356.125
  Hydrophobic surface: 481.285  Hydrophilic surface: 170.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.