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


PUBCHEM-ZINC00355274

 MMsINC code: MMs02661634
Type: Ionized
Formula: C16H26NO3-
SMILES:   O=C(NC1CCCC(C)C1C)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C16H27NO3/c1-10-6-5-9-14(11(10)2)17-15(18)12-7-3-4-8-13(12)16(19)20/h10-14H,3-9H2,1-2H3,(H,17,18)(H,19,20)/p-1/t10-,11-,12+,13+,14+/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)=9.25071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.388 g/mol  logS: -3.30331  SlogP: 1.4836  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664979  Sterimol/B1: 2.59316  Sterimol/B2: 3.60929  Sterimol/B3: 4.09544
  Sterimol/B4: 5.83925  Sterimol/L: 14.94 
 
 Surface and Volume Properties
  Accessible surface: 513.281  Positive charged surface: 375.52  Negative charged surface: 137.76  Volume: 287.625
  Hydrophobic surface: 400.047  Hydrophilic surface: 113.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs02661633
PUBCHEM-ZINC00355274