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


IBS-ZINC05253982

 MMsINC code: MMs01935257
Type: Neutral
Formula: C17H34NO4+
SMILES:   O1CC[N+](CC1)(CC(O)CCCCCCCCC(OC)=O)C
InChI:   InChI=1/C17H34NO4/c1-18(11-13-22-14-12-18)15-16(19)9-7-5-3-4-6-8-10-17(20)21-2/h16,19H,3-15H2,1-2H3/q+1/t16-/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)=103.092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.462 g/mol  logS: -2.40327  SlogP: 2.1179  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0250316  Sterimol/B1: 2.06114  Sterimol/B2: 3.40865  Sterimol/B3: 4.32716
  Sterimol/B4: 4.6474  Sterimol/L: 23.1425 
 
 Surface and Volume Properties
  Accessible surface: 646.192  Positive charged surface: 561.984  Negative charged surface: 84.2081  Volume: 336.625
  Hydrophobic surface: 539.964  Hydrophilic surface: 106.228
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:  
   

Ions/Tautomers related molecules: no related molecules available.