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


ANALYTICONDISCOVERY-ZINC04236615

 MMsINC code: MMs00032492
Type: Neutral
Formula: C23H40N2O6
SMILES:   O1CCN(CC1)C(=O)CC1C2(C(CCC1O)C(CO)(C)C(OC(=O)NC(C)C)CC2)C
InChI:   InChI=1/C23H40N2O6/c1-15(2)24-21(29)31-19-7-8-22(3)16(13-20(28)25-9-11-30-12-10-25)17(27)5-6-18(22)23(19,4)14-26/h15-19,26-27H,5-14H2,1-4H3,(H,24,29)/t16-,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)=190.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.581 g/mol  logS: -2.45632  SlogP: 1.9243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746206  Sterimol/B1: 2.44626  Sterimol/B2: 3.86237  Sterimol/B3: 4.29142
  Sterimol/B4: 7.90283  Sterimol/L: 19.9986 
 
 Surface and Volume Properties
  Accessible surface: 714.532  Positive charged surface: 565.426  Negative charged surface: 149.106  Volume: 427.375
  Hydrophobic surface: 501.377  Hydrophilic surface: 213.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules: no related molecules available.