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


IFLAB-ZINC03865507

 MMsINC code: MMs02005709
Type: Neutral
Formula: C16H23N3O6
SMILES:   O(CC(O)CN1CCN(CC1)C(OCC)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C16H23N3O6/c1-2-24-16(21)18-9-7-17(8-10-18)11-13(20)12-25-15-6-4-3-5-14(15)19(22)23/h3-6,13,20H,2,7-12H2,1H3/t13-/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)=95.6371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.375 g/mol  logS: -2.54029  SlogP: 1.1086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431679  Sterimol/B1: 2.58224  Sterimol/B2: 2.80899  Sterimol/B3: 4.55797
  Sterimol/B4: 6.9638  Sterimol/L: 19.7038 
 
 Surface and Volume Properties
  Accessible surface: 625.42  Positive charged surface: 429.213  Negative charged surface: 196.206  Volume: 323.875
  Hydrophobic surface: 452.92  Hydrophilic surface: 172.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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


MMs02005710
IFLAB-ZINC03865507