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


CHEMDIV-ZINC05152827

 MMsINC code: MMs00993447
Type: Ionized
Formula: C26H38NO3+
SMILES:   O1CC[NH+](CC1)CC(C(O)(CCCCCC)c1ccc(OC)cc1)c1ccccc1
InChI:   InChI=1/C26H37NO3/c1-3-4-5-9-16-26(28,23-12-14-24(29-2)15-13-23)25(22-10-7-6-8-11-22)21-27-17-19-30-20-18-27/h6-8,10-15,25,28H,3-5,9,16-21H2,1-2H3/p+1/t25-,26-/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)=108.367 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.594 g/mol  logS: -5.66505  SlogP: 3.8636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126454  Sterimol/B1: 4.01345  Sterimol/B2: 4.15029  Sterimol/B3: 6.57817
  Sterimol/B4: 8.1059  Sterimol/L: 16.6985 
 
 Surface and Volume Properties
  Accessible surface: 744.214  Positive charged surface: 589.878  Negative charged surface: 154.336  Volume: 445.875
  Hydrophobic surface: 668.983  Hydrophilic surface: 75.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00993446
CHEMDIV-ZINC05152827