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


PUBCHEM-ZINC05800098

 MMsINC code: MMs03391682
Type: Neutral
Formula: C16H17NO9
SMILES:   O1C(COC=O)C(OC=O)C(OC=O)C(Nc2ccccc2)C1OC=O
InChI:   InChI=1/C16H17NO9/c18-7-22-6-12-14(23-8-19)15(24-9-20)13(16(26-12)25-10-21)17-11-4-2-1-3-5-11/h1-5,7-10,12-17H,6H2/t12-,13-,14+,15-,16-/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)=109.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.31 g/mol  logS: -2.57135  SlogP: -0.3788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13381  Sterimol/B1: 4.08762  Sterimol/B2: 4.28146  Sterimol/B3: 4.99529
  Sterimol/B4: 7.58516  Sterimol/L: 15.2705 
 
 Surface and Volume Properties
  Accessible surface: 594.19  Positive charged surface: 342.9  Negative charged surface: 251.29  Volume: 312.375
  Hydrophobic surface: 296.433  Hydrophilic surface: 297.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.