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


IBS-ZINC06764608

 MMsINC code: MMs01972044
Type: Neutral
Formula: C21H21NO5
SMILES:   O\1c2c(C(=O)/C/1=C\c1ccc(cc1)C(OC)=O)c(cc(O)c2CN(C)C)C
InChI:   InChI=1/C21H21NO5/c1-12-9-16(23)15(11-22(2)3)20-18(12)19(24)17(27-20)10-13-5-7-14(8-6-13)21(25)26-4/h5-10,23H,11H2,1-4H3/b17-10-

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)=116.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.401 g/mol  logS: -4.91364  SlogP: 3.43142  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0229265  Sterimol/B1: 2.76323  Sterimol/B2: 3.19329  Sterimol/B3: 3.23173
  Sterimol/B4: 8.84211  Sterimol/L: 17.6298 
 
 Surface and Volume Properties
  Accessible surface: 611.309  Positive charged surface: 425.261  Negative charged surface: 186.048  Volume: 351.25
  Hydrophobic surface: 496.776  Hydrophilic surface: 114.533
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01972045
IBS-ZINC06764608