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


ENAMINE-ZINC03380118

 MMsINC code: MMs01406345
Type: Neutral
Formula: C21H28ClNO5
SMILES:   Clc1cc(cc(OCC)c1OC)\C=C\C(OCC(=O)NC1CCCCC1C)=O
InChI:   InChI=1/C21H28ClNO5/c1-4-27-18-12-15(11-16(22)21(18)26-3)9-10-20(25)28-13-19(24)23-17-8-6-5-7-14(17)2/h9-12,14,17H,4-8,13H2,1-3H3,(H,23,24)/b10-9+/t14-,17-/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)=86.6535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.91 g/mol  logS: -5.28017  SlogP: 3.9986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0212239  Sterimol/B1: 2.51755  Sterimol/B2: 3.09543  Sterimol/B3: 4.36031
  Sterimol/B4: 8.06687  Sterimol/L: 21.8441 
 
 Surface and Volume Properties
  Accessible surface: 737.391  Positive charged surface: 488.825  Negative charged surface: 248.566  Volume: 391.75
  Hydrophobic surface: 597.664  Hydrophilic surface: 139.727
 
 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.