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


PUBCHEM-ZINC03756838

 MMsINC code: MMs03071452
Type: Neutral
Formula: C21H21NO3
SMILES:   O(C)c1ccc(cc1-c1nc2c(cccc2C(C)C)c(c1)C(O)=O)C
InChI:   InChI=1/C21H21NO3/c1-12(2)14-6-5-7-15-16(21(23)24)11-18(22-20(14)15)17-10-13(3)8-9-19(17)25-4/h5-12H,1-4H3,(H,23,24)

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)=109.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.403 g/mol  logS: -6.05321  SlogP: 5.04042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435497  Sterimol/B1: 3.61032  Sterimol/B2: 3.6381  Sterimol/B3: 6.11059
  Sterimol/B4: 6.66254  Sterimol/L: 14.4183 
 
 Surface and Volume Properties
  Accessible surface: 575.007  Positive charged surface: 363.062  Negative charged surface: 201.043  Volume: 336.25
  Hydrophobic surface: 437.891  Hydrophilic surface: 137.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs03071453
PUBCHEM-ZINC03756838