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


CHEMBLOCK-ZINC04594321

 MMsINC code: MMs00560523
Type: Neutral
Formula: C20H23NO4
SMILES:   O1c2cc(ccc2OC1)CNC(CC(OCC)=O)c1ccc(cc1)C
InChI:   InChI=1/C20H23NO4/c1-3-23-20(22)11-17(16-7-4-14(2)5-8-16)21-12-15-6-9-18-19(10-15)25-13-24-18/h4-10,17,21H,3,11-13H2,1-2H3/t17-/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)=66.7198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.407 g/mol  logS: -3.9396  SlogP: 3.86972  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0823507  Sterimol/B1: 2.33402  Sterimol/B2: 2.91668  Sterimol/B3: 4.4395
  Sterimol/B4: 11.0551  Sterimol/L: 16.5452 
 
 Surface and Volume Properties
  Accessible surface: 646.383  Positive charged surface: 437.35  Negative charged surface: 209.033  Volume: 340.125
  Hydrophobic surface: 527.901  Hydrophilic surface: 118.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00560524
CHEMBLOCK-ZINC04594321