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


NCID-ZINC05566662

 MMsINC code: MMs02475570
Type: Neutral
Formula: C13H23NO3
SMILES:   OC1CC(O)CCC1C(=O)C1CCC(N)CC1
InChI:   InChI=1/C13H23NO3/c14-9-3-1-8(2-4-9)13(17)11-6-5-10(15)7-12(11)16/h8-12,15-16H,1-7,14H2/t8-,9+,10-,11+,12+/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)=39.4196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.331 g/mol  logS: -0.4312  SlogP: 0.5949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136332  Sterimol/B1: 2.10985  Sterimol/B2: 2.78281  Sterimol/B3: 4.19116
  Sterimol/B4: 6.13499  Sterimol/L: 12.7563 
 
 Surface and Volume Properties
  Accessible surface: 451.597  Positive charged surface: 358.322  Negative charged surface: 93.2747  Volume: 243.125
  Hydrophobic surface: 302.933  Hydrophilic surface: 148.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02475571
NCID-ZINC05566662