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


CHEMBRIDGE-ZINC02824137

 MMsINC code: MMs00720461
Type: Ionized
Formula: C15H23N2O4+
SMILES:   O1C(C[NH+](CC1C)CCCOc1ccccc1[N+](=O)[O-])C
InChI:   InChI=1/C15H22N2O4/c1-12-10-16(11-13(2)21-12)8-5-9-20-15-7-4-3-6-14(15)17(18)19/h3-4,6-7,12-13H,5,8-11H2,1-2H3/p+1/t12-,13+

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)=85.3303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.359 g/mol  logS: -3.24666  SlogP: 1.0558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442204  Sterimol/B1: 2.37467  Sterimol/B2: 3.58291  Sterimol/B3: 3.9878
  Sterimol/B4: 6.64272  Sterimol/L: 17.4437 
 
 Surface and Volume Properties
  Accessible surface: 581.609  Positive charged surface: 380.844  Negative charged surface: 200.765  Volume: 293.25
  Hydrophobic surface: 432.648  Hydrophilic surface: 148.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00720460
CHEMBRIDGE-ZINC02824137