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


ASINEX-ZINC04133416

 MMsINC code: MMs00309077
Type: Neutral
Formula: C16H17NO6
SMILES:   OC12C(C(OCCOC)=O)=C(NC1(O)c1c(cccc1)C2=O)C
InChI:   InChI=1/C16H17NO6/c1-9-12(14(19)23-8-7-22-2)15(20)13(18)10-5-3-4-6-11(10)16(15,21)17-9/h3-6,17,20-21H,7-8H2,1-2H3/t15-,16+/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)=90.5818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.313 g/mol  logS: -2.51798  SlogP: 0.1374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12097  Sterimol/B1: 2.21811  Sterimol/B2: 2.85151  Sterimol/B3: 4.99155
  Sterimol/B4: 8.3676  Sterimol/L: 15.2545 
 
 Surface and Volume Properties
  Accessible surface: 534.389  Positive charged surface: 362.938  Negative charged surface: 171.451  Volume: 283.25
  Hydrophobic surface: 395.977  Hydrophilic surface: 138.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.