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


IBS-ZINC02110564

 MMsINC code: MMs01787422
Type: Neutral
Formula: C22H25NO5
SMILES:   O1c2c(OC1)cc1c(C(N(CC1)C)CC(=O)CCc1ccc(O)cc1)c2OC
InChI:   InChI=1/C22H25NO5/c1-23-10-9-15-11-19-21(28-13-27-19)22(26-2)20(15)18(23)12-17(25)8-5-14-3-6-16(24)7-4-14/h3-4,6-7,11,18,24H,5,8-10,12-13H2,1-2H3/t18-/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)=126.723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.444 g/mol  logS: -3.00829  SlogP: 3.34594  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150972  Sterimol/B1: 2.29997  Sterimol/B2: 4.75305  Sterimol/B3: 4.80267
  Sterimol/B4: 10.6334  Sterimol/L: 15.7973 
 
 Surface and Volume Properties
  Accessible surface: 644.101  Positive charged surface: 482.624  Negative charged surface: 161.477  Volume: 367.5
  Hydrophobic surface: 529.598  Hydrophilic surface: 114.503
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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


MMs01787423
IBS-ZINC02110564