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


IFLAB-ZINC03865506

 MMsINC code: MMs02005707
Type: Neutral
Formula: C16H23N3O6
SMILES:   O(CC(O)CN1CCN(CC1)C(OCC)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C16H23N3O6/c1-2-24-16(21)18-9-7-17(8-10-18)11-14(20)12-25-15-5-3-13(4-6-15)19(22)23/h3-6,14,20H,2,7-12H2,1H3/t14-/m1/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)=88.7224 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: 0.0277866  Sterimol/B1: 2.58836  Sterimol/B2: 3.05236  Sterimol/B3: 3.97306
  Sterimol/B4: 5.01048  Sterimol/L: 22.3203 
 
 Surface and Volume Properties
  Accessible surface: 638.343  Positive charged surface: 425.096  Negative charged surface: 213.247  Volume: 327.25
  Hydrophobic surface: 449.504  Hydrophilic surface: 188.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02005708
IFLAB-ZINC03865506