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


ENAMINE-ZINC03185410

 MMsINC code: MMs01299219
Type: Ionized
Formula: C21H26NO4+
SMILES:   O(C)c1cc2CC[NH+](Cc2cc1OC)CCC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C21H25NO4/c1-24-18-6-4-15(5-7-18)19(23)9-11-22-10-8-16-12-20(25-2)21(26-3)13-17(16)14-22/h4-7,12-13H,8-11,14H2,1-3H3/p+1

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)=92.4485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.442 g/mol  logS: -3.54812  SlogP: 2.19277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.038224  Sterimol/B1: 2.6263  Sterimol/B2: 3.92382  Sterimol/B3: 4.64959
  Sterimol/B4: 7.4825  Sterimol/L: 20.4163 
 
 Surface and Volume Properties
  Accessible surface: 663.135  Positive charged surface: 519.234  Negative charged surface: 143.901  Volume: 362
  Hydrophobic surface: 588.102  Hydrophilic surface: 75.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:  
   
Parent related molecule:


MMs01299218
ENAMINE-ZINC03185410