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


IBS-ZINC03881251

 MMsINC code: MMs01871200
Type: Neutral
Formula: C11H20N2O4
SMILES:   O(C(=O)C(N1CCN(CC1)C)CC(OC)=O)C
InChI:   InChI=1/C11H20N2O4/c1-12-4-6-13(7-5-12)9(11(15)17-3)8-10(14)16-2/h9H,4-8H2,1-3H3/t9-/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)=84.3356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.291 g/mol  logS: -0.23342  SlogP: -0.6615  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150924  Sterimol/B1: 2.55193  Sterimol/B2: 4.18676  Sterimol/B3: 5.11591
  Sterimol/B4: 5.63445  Sterimol/L: 12.7987 
 
 Surface and Volume Properties
  Accessible surface: 474.158  Positive charged surface: 425.042  Negative charged surface: 49.1161  Volume: 236.875
  Hydrophobic surface: 425.684  Hydrophilic surface: 48.474
 
 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


MMs01871201
IBS-ZINC03881251