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


AURORAFEINCHEMIE-ZINC01651264

 MMsINC code: MMs00448732
Type: Ionized
Formula: C20H24NO4+
SMILES:   O(C)c1c2-c3c4C([NH+](CCc4cc(OC)c3O)C)Cc2ccc1OC
InChI:   InChI=1/C20H23NO4/c1-21-8-7-12-10-15(24-3)19(22)18-16(12)13(21)9-11-5-6-14(23-2)20(25-4)17(11)18/h5-6,10,13,22H,7-9H2,1-4H3/p+1/t13-/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)=112.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.415 g/mol  logS: -3.81525  SlogP: 1.84844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966195  Sterimol/B1: 1.969  Sterimol/B2: 3.54161  Sterimol/B3: 3.79923
  Sterimol/B4: 11.0111  Sterimol/L: 14.2395 
 
 Surface and Volume Properties
  Accessible surface: 574.822  Positive charged surface: 480.317  Negative charged surface: 90.3898  Volume: 333.75
  Hydrophobic surface: 501.114  Hydrophilic surface: 73.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs00448731
AURORAFEINCHEMIE-ZINC01651264