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


ASINEX-ZINC00133421

 MMsINC code: MMs00080651
Type: Ionized
Formula: C20H34NO3-
SMILES:   O=C(NC1CCCCCCCCCCC1)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C20H35NO3/c22-19(17-14-10-11-15-18(17)20(23)24)21-16-12-8-6-4-2-1-3-5-7-9-13-16/h16-18H,1-15H2,(H,21,22)(H,23,24)/p-1/t17-,18-/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)=20.7963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.496 g/mol  logS: -5.67764  SlogP: 3.3322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185624  Sterimol/B1: 2.30302  Sterimol/B2: 4.04381  Sterimol/B3: 5.79567
  Sterimol/B4: 6.41588  Sterimol/L: 14.8317 
 
 Surface and Volume Properties
  Accessible surface: 572.442  Positive charged surface: 443.411  Negative charged surface: 129.031  Volume: 356.75
  Hydrophobic surface: 503.9  Hydrophilic surface: 68.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs00080650
ASINEX-ZINC00133421