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


IBS-ZINC02348252

 MMsINC code: MMs01839522
Type: Neutral
Formula: C21H21NO3
SMILES:   O\1c2c(ccc(O)c2CN2CCCC2)C(=O)/C/1=C\c1cc(ccc1)C
InChI:   InChI=1/C21H21NO3/c1-14-5-4-6-15(11-14)12-19-20(24)16-7-8-18(23)17(21(16)25-19)13-22-9-2-3-10-22/h4-8,11-12,23H,2-3,9-10,13H2,1H3/b19-12+

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)=99.7664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.403 g/mol  logS: -5.08429  SlogP: 4.17902  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0450986  Sterimol/B1: 2.83485  Sterimol/B2: 2.93065  Sterimol/B3: 4.32682
  Sterimol/B4: 7.59223  Sterimol/L: 17.0425 
 
 Surface and Volume Properties
  Accessible surface: 594.764  Positive charged surface: 400.836  Negative charged surface: 193.928  Volume: 328.625
  Hydrophobic surface: 533.5  Hydrophilic surface: 61.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:  
   

Ions/Tautomers related molecules


MMs01839523
IBS-ZINC02348252