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


PUBCHEM-ZINC06043104

 MMsINC code: MMs03509668
Type: Ionized
Formula: C16H28NO3-
SMILES:   O=C(NCC(CCCC)CC)C1CCCCC1C(=O)[O-]
InChI:   InChI=1/C16H29NO3/c1-3-5-8-12(4-2)11-17-15(18)13-9-6-7-10-14(13)16(19)20/h12-14H,3-11H2,1-2H3,(H,17,18)(H,19,20)/p-1/t12-,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)=-1.75625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.404 g/mol  logS: -3.90681  SlogP: 1.8753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854937  Sterimol/B1: 2.22266  Sterimol/B2: 3.40061  Sterimol/B3: 4.51902
  Sterimol/B4: 8.11555  Sterimol/L: 15.7493 
 
 Surface and Volume Properties
  Accessible surface: 561.421  Positive charged surface: 413.601  Negative charged surface: 147.819  Volume: 301.625
  Hydrophobic surface: 433.69  Hydrophilic surface: 127.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03509667
PUBCHEM-ZINC06043104