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


ENAMINE-ZINC06553075

 MMsINC code: MMs01672859
Type: Ionized
Formula: C22H32NO4+
SMILES:   O(C)c1ccc(cc1)C(OCC(O)C[NH2+]C(CC)C)c1ccc(OC)cc1
InChI:   InChI=1/C22H31NO4/c1-5-16(2)23-14-19(24)15-27-22(17-6-10-20(25-3)11-7-17)18-8-12-21(26-4)13-9-18/h6-13,16,19,22-24H,5,14-15H2,1-4H3/p+1/t16-,19+/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)=82.6425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.501 g/mol  logS: -3.76594  SlogP: 2.6281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105094  Sterimol/B1: 2.17305  Sterimol/B2: 5.94669  Sterimol/B3: 7.47954
  Sterimol/B4: 7.7514  Sterimol/L: 16.901 
 
 Surface and Volume Properties
  Accessible surface: 727.857  Positive charged surface: 551.358  Negative charged surface: 176.499  Volume: 396.875
  Hydrophobic surface: 627.152  Hydrophilic surface: 100.705
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01672858
ENAMINE-ZINC06553075