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


CHEMBRIDGE-ZINC04125020

 MMsINC code: MMs00762451
Type: Neutral
Formula: C15H16N2O3
SMILES:   OC(=O)C(n1nc(cc1)C)CC(=O)c1ccc(cc1)C
InChI:   InChI=1/C15H16N2O3/c1-10-3-5-12(6-4-10)14(18)9-13(15(19)20)17-8-7-11(2)16-17/h3-8,13H,9H2,1-2H3,(H,19,20)/t13-/m1/s1

Download   format file 
Drug Similarity  |  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)=41.2441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.304 g/mol  logS: -2.47925  SlogP: 2.49414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536035  Sterimol/B1: 2.92097  Sterimol/B2: 3.22753  Sterimol/B3: 3.40537
  Sterimol/B4: 6.57676  Sterimol/L: 16.1465 
 
 Surface and Volume Properties
  Accessible surface: 523.923  Positive charged surface: 302.73  Negative charged surface: 221.193  Volume: 264.125
  Hydrophobic surface: 399.634  Hydrophilic surface: 124.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00762452
CHEMBRIDGE-ZINC04125020