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


NCID-ZINC05663138

 MMsINC code: MMs02484093
Type: Neutral
Formula: C22H33NO6
SMILES:   O(C)C1CCC2C(CC1O)C(NC(=O)C)CCc1c2c(OC)c(OC)c(OC)c1
InChI:   InChI=1/C22H33NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h10,14-18,25H,6-9,11H2,1-5H3,(H,23,24)/t14-,15+,16-,17+,18-/m1/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)=190.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.507 g/mol  logS: -2.78176  SlogP: 2.42287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131687  Sterimol/B1: 2.27701  Sterimol/B2: 3.71255  Sterimol/B3: 4.50801
  Sterimol/B4: 8.61114  Sterimol/L: 15.6198 
 
 Surface and Volume Properties
  Accessible surface: 637.732  Positive charged surface: 515.863  Negative charged surface: 121.868  Volume: 394
  Hydrophobic surface: 548.978  Hydrophilic surface: 88.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.