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


NCID-ZINC05600225

 MMsINC code: MMs02478879
Type: Neutral
Formula: C21H40O3
SMILES:   O(CC(O)CO)CCCCCCCCCCCCCC1CCC=C1
InChI:   InChI=1/C21H40O3/c22-18-21(23)19-24-17-13-9-7-5-3-1-2-4-6-8-10-14-20-15-11-12-16-20/h11,15,20-23H,1-10,12-14,16-19H2/t20-,21+/m1/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)=43.5212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.548 g/mol  logS: -6.31902  SlogP: 5.0036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104661  Sterimol/B1: 2.60246  Sterimol/B2: 3.23129  Sterimol/B3: 3.55452
  Sterimol/B4: 3.58738  Sterimol/L: 28.7934 
 
 Surface and Volume Properties
  Accessible surface: 784.288  Positive charged surface: 635.788  Negative charged surface: 148.5  Volume: 391.25
  Hydrophobic surface: 645.297  Hydrophilic surface: 138.991
 
 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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.