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


ENAMINE-ZINC03550763

 MMsINC code: MMs01503393
Type: Neutral
Formula: C16H16N2O4
SMILES:   O1CCC(OC(=O)c2c(n(nc2C)-c2ccccc2)C)C1=O
InChI:   InChI=1/C16H16N2O4/c1-10-14(16(20)22-13-8-9-21-15(13)19)11(2)18(17-10)12-6-4-3-5-7-12/h3-7,13H,8-9H2,1-2H3/t13-/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)=80.5256 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.314 g/mol  logS: -3.30608  SlogP: 1.96144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684171  Sterimol/B1: 2.33992  Sterimol/B2: 3.43892  Sterimol/B3: 3.94639
  Sterimol/B4: 7.18065  Sterimol/L: 16.332 
 
 Surface and Volume Properties
  Accessible surface: 536.487  Positive charged surface: 313.803  Negative charged surface: 222.684  Volume: 278.125
  Hydrophobic surface: 431.881  Hydrophilic surface: 104.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.