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


PEAKDALE-ZINC01496671

 MMsINC code: MMs02610100
Type: Neutral
Formula: C15H17N3O5
SMILES:   O(c1ccccc1C(=O)N(OC)C)c1nc(OC)cc(OC)n1
InChI:   InChI=1/C15H17N3O5/c1-18(22-4)14(19)10-7-5-6-8-11(10)23-15-16-12(20-2)9-13(17-15)21-3/h5-9H,1-4H3

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)=71.4174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.317 g/mol  logS: -3.69017  SlogP: 1.9195  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.246793  Sterimol/B1: 2.39334  Sterimol/B2: 2.56532  Sterimol/B3: 6.09322
  Sterimol/B4: 7.93813  Sterimol/L: 13.7835 
 
 Surface and Volume Properties
  Accessible surface: 549.224  Positive charged surface: 438.363  Negative charged surface: 110.862  Volume: 292.875
  Hydrophobic surface: 482.482  Hydrophilic surface: 66.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.