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


COMGENEX-ZINC06773996

 MMsINC code: MMs01205982
Type: Neutral
Formula: C22H30FNO6
SMILES:   Fc1ccc(cc1)COC1(CC(OCC=C)C(O)C(O)C1)C(=O)NCC1OCCC1
InChI:   InChI=1/C22H30FNO6/c1-2-9-29-19-12-22(11-18(25)20(19)26,21(27)24-13-17-4-3-10-28-17)30-14-15-5-7-16(23)8-6-15/h2,5-8,17-20,25-26H,1,3-4,9-14H2,(H,24,27)/t17-,18-,19+,20-,22+/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)=118.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.481 g/mol  logS: -3.44982  SlogP: 1.7295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181327  Sterimol/B1: 2.28918  Sterimol/B2: 6.4662  Sterimol/B3: 6.66662
  Sterimol/B4: 7.40836  Sterimol/L: 17.1417 
 
 Surface and Volume Properties
  Accessible surface: 708.159  Positive charged surface: 466.047  Negative charged surface: 242.112  Volume: 401
  Hydrophobic surface: 531.96  Hydrophilic surface: 176.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.