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


NCID-ZINC05538530

 MMsINC code: MMs02470938
Type: Neutral
Formula: C20H36O2
SMILES:   O1C2C1CCCCCCC(C)(C)C(=O)C(CCCCC2)(C)C
InChI:   InChI=1/C20H36O2/c1-19(2)14-10-6-5-8-12-16-17(22-16)13-9-7-11-15-20(3,4)18(19)21/h16-17H,5-15H2,1-4H3/t16-,17-/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)=99.4736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.506 g/mol  logS: -4.71985  SlogP: 5.68  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149302  Sterimol/B1: 2.18692  Sterimol/B2: 4.84789  Sterimol/B3: 4.93298
  Sterimol/B4: 6.67304  Sterimol/L: 13.1752 
 
 Surface and Volume Properties
  Accessible surface: 526.883  Positive charged surface: 373.678  Negative charged surface: 153.205  Volume: 349.5
  Hydrophobic surface: 434.117  Hydrophilic surface: 92.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.