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


NCID-ZINC06010169

 MMsINC code: MMs02516898
Type: Ionized
Formula: C16H34N3O8+
SMILES:   O1C(C)C(O)C(O)C(O)C1NCC[NH2+]CCNC1OC(C)C(O)C(O)C1O
InChI:   InChI=1/C16H33N3O8/c1-7-9(20)11(22)13(24)15(26-7)18-5-3-17-4-6-19-16-14(25)12(23)10(21)8(2)27-16/h7-25H,3-6H2,1-2H3/p+1/t7-,8+,9-,10-,11+,12-,13+,14-,15-,16+/m1/s1

Download   format file 
Drug Similarity  |  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)=94.6881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.461 g/mol  logS: 1.34943  SlogP: -5.616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024527  Sterimol/B1: 2.22946  Sterimol/B2: 2.57427  Sterimol/B3: 3.96145
  Sterimol/B4: 6.58986  Sterimol/L: 20.9829 
 
 Surface and Volume Properties
  Accessible surface: 696.367  Positive charged surface: 551.5  Negative charged surface: 144.866  Volume: 368.5
  Hydrophobic surface: 383.202  Hydrophilic surface: 313.165
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 1
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02516897
NCID-ZINC06010169