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


CHEMBRIDGE-ZINC04628826

 MMsINC code: MMs00773769
Type: Ionized
Formula: C16H26NO3-
SMILES:   O=C(NCC(CCCC)CC)C1CC=CCC1C(=O)[O-]
InChI:   InChI=1/C16H27NO3/c1-3-5-8-12(4-2)11-17-15(18)13-9-6-7-10-14(13)16(19)20/h6-7,12-14H,3-5,8-11H2,1-2H3,(H,17,18)(H,19,20)/p-1/t12-,13-,14+/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)=-6.97887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.388 g/mol  logS: -2.74249  SlogP: 1.6513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792368  Sterimol/B1: 3.35151  Sterimol/B2: 3.53935  Sterimol/B3: 3.59834
  Sterimol/B4: 6.04938  Sterimol/L: 15.8226 
 
 Surface and Volume Properties
  Accessible surface: 551.156  Positive charged surface: 387.75  Negative charged surface: 163.406  Volume: 296.875
  Hydrophobic surface: 396.416  Hydrophilic surface: 154.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs00773768
CHEMBRIDGE-ZINC04628826