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


PUBCHEM-ZINC05209054

 MMsINC code: MMs03224051
Type: Neutral
Formula: C19H23NO4
SMILES:   O(C)c1cc(ccc1OC)CC1N(CCc2c1cc(O)c(O)c2)C
InChI:   InChI=1/C19H23NO4/c1-20-7-6-13-10-16(21)17(22)11-14(13)15(20)8-12-4-5-18(23-2)19(9-12)24-3/h4-5,9-11,15,21-22H,6-8H2,1-3H3/t15-/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)=128.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.396 g/mol  logS: -2.64643  SlogP: 2.98214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270081  Sterimol/B1: 2.14685  Sterimol/B2: 3.69612  Sterimol/B3: 4.63169
  Sterimol/B4: 9.51493  Sterimol/L: 12.9933 
 
 Surface and Volume Properties
  Accessible surface: 550.522  Positive charged surface: 430.397  Negative charged surface: 120.124  Volume: 319.375
  Hydrophobic surface: 435.744  Hydrophilic surface: 114.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs03224052
PUBCHEM-ZINC05209054