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


PUBCHEM-ZINC04203099

 MMsINC code: MMs03099383
Type: Neutral
Formula: C13H23NO4
SMILES:   O(C(=O)C1C(CC)C(NC1C)C(OCC)=O)CC
InChI:   InChI=1/C13H23NO4/c1-5-9-10(12(15)17-6-2)8(4)14-11(9)13(16)18-7-3/h8-11,14H,5-7H2,1-4H3/t8-,9-,10+,11-/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)=56.6276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.33 g/mol  logS: -1.97953  SlogP: 1.1153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134052  Sterimol/B1: 2.4338  Sterimol/B2: 3.83668  Sterimol/B3: 4.053
  Sterimol/B4: 5.9885  Sterimol/L: 15.4531 
 
 Surface and Volume Properties
  Accessible surface: 501.081  Positive charged surface: 370.666  Negative charged surface: 130.415  Volume: 260.375
  Hydrophobic surface: 353.687  Hydrophilic surface: 147.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.