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


PUBCHEM-ZINC00257040

 MMsINC code: MMs02646636
Type: Neutral
Formula: C13H19NO4
SMILES:   O1CCCC1CN(Cc1occc1)C(=O)COC
InChI:   InChI=1/C13H19NO4/c1-16-10-13(15)14(8-11-4-2-6-17-11)9-12-5-3-7-18-12/h2,4,6,12H,3,5,7-10H2,1H3/t12-/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)=62.0524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.298 g/mol  logS: -2.01425  SlogP: 1.7  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115744  Sterimol/B1: 2.52546  Sterimol/B2: 2.69946  Sterimol/B3: 4.17861
  Sterimol/B4: 8.80981  Sterimol/L: 12.8989 
 
 Surface and Volume Properties
  Accessible surface: 490.085  Positive charged surface: 351.908  Negative charged surface: 138.177  Volume: 248.375
  Hydrophobic surface: 433.127  Hydrophilic surface: 56.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.