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


CHEMDIV-ZINC04003933

 MMsINC code: MMs00922307
Type: Neutral
Formula: C22H31NO6
SMILES:   OC1(CC(=O)C(C(OC(C)(C)C)=O)C(C1C(OC(C)(C)C)=O)c1cccnc1)C
InChI:   InChI=1/C22H31NO6/c1-20(2,3)28-18(25)16-14(24)11-22(7,27)17(19(26)29-21(4,5)6)15(16)13-9-8-10-23-12-13/h8-10,12,15-17,27H,11H2,1-7H3/t15-,16+,17+,22+/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)=124.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.491 g/mol  logS: -2.81567  SlogP: 2.8048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259051  Sterimol/B1: 2.56564  Sterimol/B2: 2.93236  Sterimol/B3: 6.97568
  Sterimol/B4: 9.32424  Sterimol/L: 15.0731 
 
 Surface and Volume Properties
  Accessible surface: 630.385  Positive charged surface: 445.464  Negative charged surface: 184.921  Volume: 393.25
  Hydrophobic surface: 431.89  Hydrophilic surface: 198.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.