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


PUBCHEM-ZINC03075323

 MMsINC code: MMs02989966
Type: Neutral
Formula: C15H26O3
SMILES:   O=C1CCCCCCCCCCC1C(OCC)=O
InChI:   InChI=1/C15H26O3/c1-2-18-15(17)13-11-9-7-5-3-4-6-8-10-12-14(13)16/h13H,2-12H2,1H3/t13-/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)=64.3309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.37 g/mol  logS: -4.45459  SlogP: 3.6494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874054  Sterimol/B1: 2.53933  Sterimol/B2: 4.23642  Sterimol/B3: 4.5514
  Sterimol/B4: 5.67011  Sterimol/L: 14.6318 
 
 Surface and Volume Properties
  Accessible surface: 496.116  Positive charged surface: 357.511  Negative charged surface: 138.605  Volume: 272.75
  Hydrophobic surface: 415.274  Hydrophilic surface: 80.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.