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


IFLAB-ZINC05257944

 MMsINC code: MMs02087056
Type: Neutral
Formula: C16H23N3O6
SMILES:   O(C(C)C)CCCNC(CC(=O)Nc1cc([N+](=O)[O-])ccc1)C(O)=O
InChI:   InChI=1/C16H23N3O6/c1-11(2)25-8-4-7-17-14(16(21)22)10-15(20)18-12-5-3-6-13(9-12)19(23)24/h3,5-6,9,11,14,17H,4,7-8,10H2,1-2H3,(H,18,20)(H,21,22)/t14-/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)=77.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.375 g/mol  logS: -3.02073  SlogP: 1.7813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727894  Sterimol/B1: 2.82035  Sterimol/B2: 4.9108  Sterimol/B3: 5.57291
  Sterimol/B4: 8.44604  Sterimol/L: 16.9234 
 
 Surface and Volume Properties
  Accessible surface: 646.492  Positive charged surface: 397.528  Negative charged surface: 248.963  Volume: 327.375
  Hydrophobic surface: 391.193  Hydrophilic surface: 255.299
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.