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


COMGENEX-ZINC06724371

 MMsINC code: MMs01195003
Type: Neutral
Formula: C21H23NO4
SMILES:   O(C)c1cc(cc(OC)c1)C(CC(O)=O)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C21H23NO4/c1-4-22-13-19(17-7-5-6-8-20(17)22)18(12-21(23)24)14-9-15(25-2)11-16(10-14)26-3/h5-11,13,18H,4,12H2,1-3H3,(H,23,24)/t18-/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)=82.1613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.418 g/mol  logS: -3.55201  SlogP: 4.5514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22893  Sterimol/B1: 2.49009  Sterimol/B2: 4.56889  Sterimol/B3: 5.93044
  Sterimol/B4: 7.93555  Sterimol/L: 14.2728 
 
 Surface and Volume Properties
  Accessible surface: 616.641  Positive charged surface: 438.906  Negative charged surface: 175.425  Volume: 346.25
  Hydrophobic surface: 489.389  Hydrophilic surface: 127.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01195004
COMGENEX-ZINC06724371