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


ENAMINE-ZINC03520581

 MMsINC code: MMs01488521
Type: Neutral
Formula: C16H17N3O6
SMILES:   O=C1N(C)C(=O)N(C)C(N)=C1C(=O)COC(=O)c1ccc(cc1)CO
InChI:   InChI=1/C16H17N3O6/c1-18-13(17)12(14(22)19(2)16(18)24)11(21)8-25-15(23)10-5-3-9(7-20)4-6-10/h3-6,20H,7-8,17H2,1-2H3

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)=44.2368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.327 g/mol  logS: -2.53522  SlogP: -0.1347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00870518  Sterimol/B1: 2.50887  Sterimol/B2: 2.60405  Sterimol/B3: 2.81728
  Sterimol/B4: 6.93923  Sterimol/L: 18.5378 
 
 Surface and Volume Properties
  Accessible surface: 585.021  Positive charged surface: 411.74  Negative charged surface: 173.281  Volume: 302.5
  Hydrophobic surface: 347.342  Hydrophilic surface: 237.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.