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


ENAMINE-ZINC04926020

 MMsINC code: MMs01565223
Type: Neutral
Formula: C22H23NO5
SMILES:   O1CCOc2c1cc(cc2)C(OC(C(=O)NC1CCCc2c1cccc2)C)=O
InChI:   InChI=1/C22H23NO5/c1-14(21(24)23-18-8-4-6-15-5-2-3-7-17(15)18)28-22(25)16-9-10-19-20(13-16)27-12-11-26-19/h2-3,5,7,9-10,13-14,18H,4,6,8,11-12H2,1H3,(H,23,24)/t14-,18-/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)=96.9604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.428 g/mol  logS: -5.18475  SlogP: 3.29237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477042  Sterimol/B1: 2.16624  Sterimol/B2: 4.17144  Sterimol/B3: 5.55484
  Sterimol/B4: 6.1708  Sterimol/L: 19.4869 
 
 Surface and Volume Properties
  Accessible surface: 654.544  Positive charged surface: 438.761  Negative charged surface: 215.782  Volume: 361.875
  Hydrophobic surface: 549.235  Hydrophilic surface: 105.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.