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


BACHEM-ZINC04899526

 MMsINC code: MMs00484992
Type: Ionized
Formula: C16H30NO4-
SMILES:   O(C(C)(C)C)C(=O)NCCCCCCCCCCC(=O)[O-]
InChI:   InChI=1/C16H31NO4/c1-16(2,3)21-15(20)17-13-11-9-7-5-4-6-8-10-12-14(18)19/h4-13H2,1-3H3,(H,17,20)(H,18,19)/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)=-6.62386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.419 g/mol  logS: -4.14118  SlogP: 2.7719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188612  Sterimol/B1: 2.39979  Sterimol/B2: 2.81058  Sterimol/B3: 4.26448
  Sterimol/B4: 4.89436  Sterimol/L: 23.5847 
 
 Surface and Volume Properties
  Accessible surface: 661.988  Positive charged surface: 488.058  Negative charged surface: 173.93  Volume: 322.875
  Hydrophobic surface: 465.858  Hydrophilic surface: 196.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs00484991
BACHEM-ZINC04899526