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


PUBCHEM-ZINC06591829

 MMsINC code: MMs03810751
Type: Ionized
Formula: C18H31O2-
SMILES:   O=C([O-])CCCCCCCCCCCC#CCCCC
InChI:   InChI=1/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-4,7-17H2,1H3,(H,19,20)/p-1

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)=1.44829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.444 g/mol  logS: -7.04236  SlogP: 4.22101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0101814  Sterimol/B1: 2.37211  Sterimol/B2: 2.37563  Sterimol/B3: 3.08744
  Sterimol/B4: 3.94307  Sterimol/L: 26.4533 
 
 Surface and Volume Properties
  Accessible surface: 684.623  Positive charged surface: 516.942  Negative charged surface: 167.681  Volume: 327.375
  Hydrophobic surface: 533.404  Hydrophilic surface: 151.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs03810750
PUBCHEM-ZINC06591829