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


PUBCHEM-ZINC06293157

 MMsINC code: MMs03660641
Type: Ionized
Formula: C17H26NO4-
SMILES:   O1CCCC1CN(C(=O)C1CCCCC1C(=O)[O-])CC1CC1
InChI:   InChI=1/C17H27NO4/c19-16(14-5-1-2-6-15(14)17(20)21)18(10-12-7-8-12)11-13-4-3-9-22-13/h12-15H,1-11H2,(H,20,21)/p-1/t13-,14+,15+/m0/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)=43.158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.398 g/mol  logS: -2.33292  SlogP: 0.9603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982792  Sterimol/B1: 3.27145  Sterimol/B2: 3.74057  Sterimol/B3: 5.3088
  Sterimol/B4: 6.7094  Sterimol/L: 14.5837 
 
 Surface and Volume Properties
  Accessible surface: 554.505  Positive charged surface: 404.375  Negative charged surface: 150.13  Volume: 309.75
  Hydrophobic surface: 426.052  Hydrophilic surface: 128.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03660640
PUBCHEM-ZINC06293157