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


ENAMINE-ZINC03502374

 MMsINC code: MMs01477448
Type: Neutral
Formula: C20H22N2O6
SMILES:   O1CCCC1Cn1c(C)c(cc1C)C(=O)COC(=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C20H22N2O6/c1-13-10-17(14(2)21(13)11-15-6-5-9-27-15)19(23)12-28-20(24)16-7-3-4-8-18(16)22(25)26/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3/t15-/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)=102.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.404 g/mol  logS: -4.31512  SlogP: 3.49824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632609  Sterimol/B1: 2.37104  Sterimol/B2: 3.44363  Sterimol/B3: 5.25017
  Sterimol/B4: 7.58968  Sterimol/L: 19.2683 
 
 Surface and Volume Properties
  Accessible surface: 658.342  Positive charged surface: 398.229  Negative charged surface: 260.113  Volume: 357.875
  Hydrophobic surface: 522.164  Hydrophilic surface: 136.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.