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


NCID-ZINC01638241

 MMsINC code: MMs02280824
Type: Neutral
Formula: C17H18N2O4
SMILES:   O(C(=O)C)C1c2n(c3c(C(=O)C(N4CC4)=C(C)C3=O)c2C)CC1
InChI:   InChI=1/C17H18N2O4/c1-8-12-15(19-5-4-11(13(8)19)23-10(3)20)16(21)9(2)14(17(12)22)18-6-7-18/h11H,4-7H2,1-3H3/t11-/m1/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)=111.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.341 g/mol  logS: -2.32183  SlogP: 2.13492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.032774  Sterimol/B1: 2.12974  Sterimol/B2: 2.53898  Sterimol/B3: 3.80908
  Sterimol/B4: 7.01894  Sterimol/L: 16.2876 
 
 Surface and Volume Properties
  Accessible surface: 545.46  Positive charged surface: 345.634  Negative charged surface: 199.826  Volume: 298.25
  Hydrophobic surface: 435.687  Hydrophilic surface: 109.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.