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


COMGENEX-ZINC06775619

 MMsINC code: MMs01207804
Type: Neutral
Formula: C21H31NO5
SMILES:   O1C2C(OC1(C)C)CC(OCc1cc(ccc1)C)(CC2OC)C(=O)NCC
InChI:   InChI=1/C21H31NO5/c1-6-22-19(23)21(25-13-15-9-7-8-14(2)10-15)11-16(24-5)18-17(12-21)26-20(3,4)27-18/h7-10,16-18H,6,11-13H2,1-5H3,(H,22,23)/t16-,17+,18-,21+/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)=131.269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.481 g/mol  logS: -4.3143  SlogP: 2.98182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210347  Sterimol/B1: 2.38873  Sterimol/B2: 3.01276  Sterimol/B3: 6.25334
  Sterimol/B4: 11.0244  Sterimol/L: 15.0561 
 
 Surface and Volume Properties
  Accessible surface: 666.009  Positive charged surface: 474.909  Negative charged surface: 191.1  Volume: 375
  Hydrophobic surface: 550.406  Hydrophilic surface: 115.603
 
 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.