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


PUBCHEM-ZINC05260516

 MMsINC code: MMs03228688
Type: Neutral
Formula: C18H25NO13
SMILES:   O1C(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C(O)C1Oc1ccc([N+](=O)[O-])
cc1
InChI:   InChI=1/C18H25NO13/c20-5-9-11(21)13(23)15(25)17(31-9)29-6-10-12(22)14(24)16(26)18(32-10)30-8-3-1-7(2-4-8)19(27)28/h1-4,9-18,20-26H,5-6H2/t9-,10-,11+,12+,13+,14+,15+,16+,17-,18-/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)=186.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.392 g/mol  logS: -1.29477  SlogP: -3.4023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729837  Sterimol/B1: 2.91221  Sterimol/B2: 3.82499  Sterimol/B3: 4.4893
  Sterimol/B4: 10.0359  Sterimol/L: 14.9811 
 
 Surface and Volume Properties
  Accessible surface: 690.886  Positive charged surface: 465.053  Negative charged surface: 225.832  Volume: 377.125
  Hydrophobic surface: 328.93  Hydrophilic surface: 361.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.