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


PUBCHEM-ZINC05510518

 MMsINC code: MMs03291869
Type: Neutral
Formula: C18H32O3
SMILES:   O1C(CCCCCCCC(O)=O)C1C\C=C\CCCCC
InChI:   InChI=1/C18H32O3/c1-2-3-4-5-7-10-13-16-17(21-16)14-11-8-6-9-12-15-18(19)20/h7,10,16-17H,2-6,8-9,11-15H2,1H3,(H,19,20)/b10-7+/t16-,17-/m0/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)=11.9241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.451 g/mol  logS: -4.99363  SlogP: 5.0957  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0156092  Sterimol/B1: 2.14843  Sterimol/B2: 3.03061  Sterimol/B3: 3.22842
  Sterimol/B4: 5.75793  Sterimol/L: 25.4921 
 
 Surface and Volume Properties
  Accessible surface: 688.239  Positive charged surface: 519.51  Negative charged surface: 168.728  Volume: 335.375
  Hydrophobic surface: 524.566  Hydrophilic surface: 163.673
 
 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


MMs03291870
PUBCHEM-ZINC05510518