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


CHEMDIV-ZINC06720174

 MMsINC code: MMs00999334
Type: Ionized
Formula: C20H22NO4+
SMILES:   o1c2c(c(C(=O)c3ccc(OC)cc3)c1C)c(C[NH+](C)C)c(O)cc2
InChI:   InChI=1/C20H21NO4/c1-12-18(20(23)13-5-7-14(24-4)8-6-13)19-15(11-21(2)3)16(22)9-10-17(19)25-12/h5-10,22H,11H2,1-4H3/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)=57.4936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.399 g/mol  logS: -4.7519  SlogP: 2.59732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10959  Sterimol/B1: 2.20649  Sterimol/B2: 3.24576  Sterimol/B3: 5.34257
  Sterimol/B4: 7.85167  Sterimol/L: 15.8862 
 
 Surface and Volume Properties
  Accessible surface: 590.783  Positive charged surface: 436.493  Negative charged surface: 152.418  Volume: 336.25
  Hydrophobic surface: 479.925  Hydrophilic surface: 110.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00999333
CHEMDIV-ZINC06720174