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


PUBCHEM-ZINC04216585

 MMsINC code: MMs03102278
Type: Neutral
Formula: C16H31IO2
SMILES:   ICCCCCCCCCCCCCCCC(O)=O
InChI:   InChI=1/C16H31IO2/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(18)19/h1-15H2,(H,18,19)

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)=-3.0751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.326 g/mol  logS: -7.03408  SlogP: 5.9674  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0127394  Sterimol/B1: 2.37503  Sterimol/B2: 2.37593  Sterimol/B3: 2.85106
  Sterimol/B4: 3.07242  Sterimol/L: 26.1243 
 
 Surface and Volume Properties
  Accessible surface: 671.168  Positive charged surface: 467.898  Negative charged surface: 203.27  Volume: 332.25
  Hydrophobic surface: 572.988  Hydrophilic surface: 98.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03102279
PUBCHEM-ZINC04216585