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


COMGENEX-ZINC06765568

 MMsINC code: MMs01201085
Type: Neutral
Formula: C22H33NO5
SMILES:   O1C2C(OC1(C)C)CC(OCc1ccccc1C)(CC2OC)C(=O)NC(C)C
InChI:   InChI=1/C22H33NO5/c1-14(2)23-20(24)22(26-13-16-10-8-7-9-15(16)3)11-17(25-6)19-18(12-22)27-21(4,5)28-19/h7-10,14,17-19H,11-13H2,1-6H3,(H,23,24)/t17-,18+,19-,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)=136.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.508 g/mol  logS: -4.64151  SlogP: 3.37032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201472  Sterimol/B1: 1.969  Sterimol/B2: 3.61651  Sterimol/B3: 6.82451
  Sterimol/B4: 8.57283  Sterimol/L: 15.0293 
 
 Surface and Volume Properties
  Accessible surface: 650.587  Positive charged surface: 447.677  Negative charged surface: 202.91  Volume: 390.75
  Hydrophobic surface: 531.843  Hydrophilic surface: 118.744
 
 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.