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


PUBCHEM-ZINC04773663

 MMsINC code: MMs03169066
Type: Ionized
Formula: C16H23N2O5+
SMILES:   O1C(CO)C(O)C(O)C(O)C1n1cc(c2c1cccc2)CC[NH3+]
InChI:   InChI=1/C16H22N2O5/c17-6-5-9-7-18(11-4-2-1-3-10(9)11)16-15(22)14(21)13(20)12(8-19)23-16/h1-4,7,12-16,19-22H,5-6,8,17H2/p+1/t12-,13+,14+,15-,16-/m0/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)=76.4977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.369 g/mol  logS: -0.63284  SlogP: -1.50643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.187065  Sterimol/B1: 3.07457  Sterimol/B2: 4.42462  Sterimol/B3: 5.17458
  Sterimol/B4: 8.28317  Sterimol/L: 13.3635 
 
 Surface and Volume Properties
  Accessible surface: 558.946  Positive charged surface: 410.024  Negative charged surface: 144.576  Volume: 303.5
  Hydrophobic surface: 325.048  Hydrophilic surface: 233.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs03169065
PUBCHEM-ZINC04773663