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


SIAL-ZINC04533842

 MMsINC code: MMs03918900
Type: Neutral
Formula: C14H27N3O6
SMILES:   O1C(CO)C(O)C(O)C(N(C(=O)CCCCCN)C(=O)C)C1N
InChI:   InChI=1/C14H27N3O6/c1-8(19)17(10(20)5-3-2-4-6-15)11-13(22)12(21)9(7-18)23-14(11)16/h9,11-14,18,21-22H,2-7,15-16H2,1H3/t9-,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)=169.698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.385 g/mol  logS: 0.51367  SlogP: -2.3531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630849  Sterimol/B1: 2.17312  Sterimol/B2: 3.47033  Sterimol/B3: 4.86071
  Sterimol/B4: 6.68387  Sterimol/L: 19.1769 
 
 Surface and Volume Properties
  Accessible surface: 584.786  Positive charged surface: 454.218  Negative charged surface: 130.568  Volume: 307.125
  Hydrophobic surface: 297.904  Hydrophilic surface: 286.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs03918901
SIAL-ZINC04533842