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


PUBCHEM-ZINC05820497

 MMsINC code: MMs03399480
Type: Neutral
Formula: C18H32O3
SMILES:   O1C(CCCCCC)C1\C=C/CCCCCCCC(O)=O
InChI:   InChI=1/C18H32O3/c1-2-3-4-10-13-16-17(21-16)14-11-8-6-5-7-9-12-15-18(19)20/h11,14,16-17H,2-10,12-13,15H2,1H3,(H,19,20)/b14-11-/t16-,17+/m1/s1

Download   format file 
Drug Similarity  |  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)=16.4753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.451 g/mol  logS: -5.31348  SlogP: 5.0957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0278843  Sterimol/B1: 2.49337  Sterimol/B2: 2.96103  Sterimol/B3: 4.33134
  Sterimol/B4: 6.64208  Sterimol/L: 23.7399 
 
 Surface and Volume Properties
  Accessible surface: 665.371  Positive charged surface: 504.563  Negative charged surface: 160.808  Volume: 332
  Hydrophobic surface: 508.573  Hydrophilic surface: 156.798
 
 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


MMs03399481
PUBCHEM-ZINC05820497