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


PUBCHEM-ZINC04203061

 MMsINC code: MMs03099355
Type: Neutral
Formula: C11H19NO4
SMILES:   O(C(=O)C1CC(NC1C)C(OCC)=O)CC
InChI:   InChI=1/C11H19NO4/c1-4-15-10(13)8-6-9(12-7(8)3)11(14)16-5-2/h7-9,12H,4-6H2,1-3H3/t7-,8+,9+/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)=36.2993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.276 g/mol  logS: -1.26254  SlogP: 0.4792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724527  Sterimol/B1: 2.19782  Sterimol/B2: 2.63068  Sterimol/B3: 3.80158
  Sterimol/B4: 8.50691  Sterimol/L: 14.2503 
 
 Surface and Volume Properties
  Accessible surface: 492.936  Positive charged surface: 361.581  Negative charged surface: 131.355  Volume: 229.625
  Hydrophobic surface: 335.07  Hydrophilic surface: 157.866
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.