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


ASINEX-ZINC04024367

 MMsINC code: MMs00297164
Type: Neutral
Formula: C16H30O2
SMILES:   O(C(=O)C)C1CCCCC1CC(CCCC)CC
InChI:   InChI=1/C16H30O2/c1-4-6-9-14(5-2)12-15-10-7-8-11-16(15)18-13(3)17/h14-16H,4-12H2,1-3H3/t14-,15+,16-/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)=30.8354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.414 g/mol  logS: -5.28552  SlogP: 4.7148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.279088  Sterimol/B1: 2.19561  Sterimol/B2: 4.45183  Sterimol/B3: 6.19827
  Sterimol/B4: 6.78604  Sterimol/L: 13.1599 
 
 Surface and Volume Properties
  Accessible surface: 550.905  Positive charged surface: 409.169  Negative charged surface: 141.736  Volume: 289.75
  Hydrophobic surface: 469.03  Hydrophilic surface: 81.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.