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


ASINEX-ZINC02329722

 MMsINC code: MMs00269168
Type: Ionized
Formula: C16H28NO3-
SMILES:   O=C(NC1CCCCC1)CC(C(CCCC)C(=O)[O-])C
InChI:   InChI=1/C16H29NO3/c1-3-4-10-14(16(19)20)12(2)11-15(18)17-13-8-6-5-7-9-13/h12-14H,3-11H2,1-2H3,(H,17,18)(H,19,20)/p-1/t12-,14+/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)=14.6676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.404 g/mol  logS: -3.7188  SlogP: 2.0178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620557  Sterimol/B1: 2.13518  Sterimol/B2: 3.28066  Sterimol/B3: 4.37241
  Sterimol/B4: 6.74599  Sterimol/L: 17.5175 
 
 Surface and Volume Properties
  Accessible surface: 577.188  Positive charged surface: 414.422  Negative charged surface: 162.766  Volume: 301.75
  Hydrophobic surface: 427.921  Hydrophilic surface: 149.267
 
 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:


MMs00269167
ASINEX-ZINC02329722