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


IBS-ZINC02140451

 MMsINC code: MMs01794830
Type: Ionized
Formula: C23H38NO6+
SMILES:   O1C2C(CC3(O)C(C2)(CCCC3(OC)C)C)C(C[NH+]2CCC3(OCCO3)CC2)C1=O
InChI:   InChI=1/C23H37NO6/c1-20-5-4-6-21(2,27-3)23(20,26)13-16-17(19(25)30-18(16)14-20)15-24-9-7-22(8-10-24)28-11-12-29-22/h16-18,26H,4-15H2,1-3H3/p+1/t16-,17-,18+,20-,21-,23-/m0/s1

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)=87.2205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.558 g/mol  logS: -2.74826  SlogP: 0.6862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847202  Sterimol/B1: 2.28959  Sterimol/B2: 3.51778  Sterimol/B3: 4.75502
  Sterimol/B4: 7.85739  Sterimol/L: 18.6592 
 
 Surface and Volume Properties
  Accessible surface: 650.048  Positive charged surface: 535.294  Negative charged surface: 114.755  Volume: 416.375
  Hydrophobic surface: 520.627  Hydrophilic surface: 129.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 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:


MMs01794829
IBS-ZINC02140451