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


ANALYTICONDISCOVERY-ZINC04236698

 MMsINC code: MMs00032569
Type: Neutral
Formula: C23H40N2O6
SMILES:   O(C(=O)NCCC)C1CCC2(C(CCC(O)C2CC(=O)N2CC(O)CC2)C1(CO)C)C
InChI:   InChI=1/C23H40N2O6/c1-4-10-24-21(30)31-19-7-9-22(2)16(12-20(29)25-11-8-15(27)13-25)17(28)5-6-18(22)23(19,3)14-26/h15-19,26-28H,4-14H2,1-3H3,(H,24,30)/t15-,16-,17-,18-,19-,22+,23+/m1/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)=173.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.581 g/mol  logS: -2.18747  SlogP: 1.6603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638791  Sterimol/B1: 3.45626  Sterimol/B2: 4.5527  Sterimol/B3: 4.58105
  Sterimol/B4: 5.30176  Sterimol/L: 22.7368 
 
 Surface and Volume Properties
  Accessible surface: 721.43  Positive charged surface: 565.126  Negative charged surface: 156.304  Volume: 428.5
  Hydrophobic surface: 472.45  Hydrophilic surface: 248.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.