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


MAYBRIDGE-ZINC00042129

 MMsINC code: MMs02126611
Type: Neutral
Formula: C15H23NO2
SMILES:   O=[N+]([O-])c1c(cc(cc1C(C)C)C(C)C)C(C)C
InChI:   InChI=1/C15H23NO2/c1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6/h7-11H,1-6H3

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)=72.9503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.354 g/mol  logS: -6.06129  SlogP: 4.965  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231974  Sterimol/B1: 2.37533  Sterimol/B2: 2.49938  Sterimol/B3: 4.87413
  Sterimol/B4: 7.94344  Sterimol/L: 10.8788 
 
 Surface and Volume Properties
  Accessible surface: 496.746  Positive charged surface: 310.494  Negative charged surface: 186.252  Volume: 267.5
  Hydrophobic surface: 318.086  Hydrophilic surface: 178.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.