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


NCID-ZINC05372554

 MMsINC code: MMs02456454
Type: Ionized
Formula: C33H35N2O6+
SMILES:   O(C(=O)c1ccccc1)C1(CC2[NH+](CC1)CCc1cc(OC)c(OC)cc12)c1nccc2c
1cc(OC)c(OC)c2
InChI:   InChI=1/C33H34N2O6/c1-37-27-16-22-10-13-34-31(25(22)19-30(27)40-4)33(41-32(36)21-8-6-5-7-9-21)12-15-35-14-11-23-17-28(38-2)29(39-3)18-24(23)26(35)20-33/h5-10,13,16-19,26H,11-12,14-15,20H2,1-4H3/p+1/t26-,33-/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)=155.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 555.651 g/mol  logS: -6.88634  SlogP: 4.70457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.309882  Sterimol/B1: 2.75261  Sterimol/B2: 6.09394  Sterimol/B3: 7.43354
  Sterimol/B4: 8.95084  Sterimol/L: 18.2922 
 
 Surface and Volume Properties
  Accessible surface: 833.771  Positive charged surface: 646.287  Negative charged surface: 180.712  Volume: 538.625
  Hydrophobic surface: 763.499  Hydrophilic surface: 70.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs02456453
NCID-ZINC05372554