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


CHEMBLOCK-ZINC01431413

MMsINC code: MMs00523923

Type: Neutral
Formula: C21H27NO3
SMILES:   O(C)c1cc(ccc1OC)C(Cc1ccccc1)CNC(=O)C(C)C
InChI:   InChI=1/C21H27NO3/c1-15(2)21(23)22-14-18(12-16-8-6-5-7-9-16)17-10-11-19(24-3)20(13-17)25-4/h5-11,13,15,18H,12,14H2,1-4H3,(H,22,23)/t18-/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)=89.5913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.451 g/mol  logS: -3.80807  SlogP: 3.80227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.27769  Sterimol/B1: 3.49104  Sterimol/B2: 4.25112  Sterimol/B3: 5.24764
  Sterimol/B4: 9.05653  Sterimol/L: 16.0123 
 
 Surface and Volume Properties
  Accessible surface: 655.167  Positive charged surface: 469.361  Negative charged surface: 185.806  Volume: 355.375
  Hydrophobic surface: 570.899  Hydrophilic surface: 84.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.