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


ENAMINE-ZINC03450589

 MMsINC code: MMs01450199
Type: Neutral
Formula: C17H17NO5
SMILES:   o1nc(C)c(COC(=O)Cc2c3c(oc2)cc(OC)cc3)c1C
InChI:   InChI=1/C17H17NO5/c1-10-15(11(2)23-18-10)9-22-17(19)6-12-8-21-16-7-13(20-3)4-5-14(12)16/h4-5,7-8H,6,9H2,1-3H3

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)=67.5475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.325 g/mol  logS: -4.36482  SlogP: 3.59851  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0347057  Sterimol/B1: 2.12669  Sterimol/B2: 3.18429  Sterimol/B3: 3.23045
  Sterimol/B4: 8.47092  Sterimol/L: 16.9689 
 
 Surface and Volume Properties
  Accessible surface: 573.835  Positive charged surface: 353.692  Negative charged surface: 217.335  Volume: 294.625
  Hydrophobic surface: 491.862  Hydrophilic surface: 81.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.