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


PUBCHEM-ZINC05973141

 MMsINC code: MMs03468634
Type: Ionized
Formula: C17H31O2-
SMILES:   O=C([O-])C(CCCC1CCCCC1)CCCCCC
InChI:   InChI=1/C17H32O2/c1-2-3-4-8-13-16(17(18)19)14-9-12-15-10-6-5-7-11-15/h15-16H,2-14H2,1H3,(H,18,19)/p-1/t16-/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)=12.8405 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.433 g/mol  logS: -6.85355  SlogP: 4.0735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267207  Sterimol/B1: 2.64879  Sterimol/B2: 4.00778  Sterimol/B3: 4.21961
  Sterimol/B4: 4.32923  Sterimol/L: 20.3384 
 
 Surface and Volume Properties
  Accessible surface: 594.8  Positive charged surface: 454.969  Negative charged surface: 139.831  Volume: 306.5
  Hydrophobic surface: 502.669  Hydrophilic surface: 92.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03468633
PUBCHEM-ZINC05973141