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


ASINEX-ZINC04298482

 MMsINC code: MMs00323326
Type: Neutral
Formula: C16H29NO3
SMILES:   OC(=O)C1CCCCC1C(=O)N(CC(C)C)CC(C)C
InChI:   InChI=1/C16H29NO3/c1-11(2)9-17(10-12(3)4)15(18)13-7-5-6-8-14(13)16(19)20/h11-14H,5-10H2,1-4H3,(H,19,20)/t13-,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)=63.7644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.412 g/mol  logS: -2.21024  SlogP: 3.018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103271  Sterimol/B1: 2.75027  Sterimol/B2: 3.24371  Sterimol/B3: 3.4776
  Sterimol/B4: 8.72279  Sterimol/L: 13.1816 
 
 Surface and Volume Properties
  Accessible surface: 507.847  Positive charged surface: 377.095  Negative charged surface: 130.753  Volume: 298
  Hydrophobic surface: 356.516  Hydrophilic surface: 151.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00323327
ASINEX-ZINC04298482