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


PUBCHEM-ZINC02157434

 MMsINC code: MMs02877602
Type: Neutral
Formula: C26H26BrNO4
SMILES:   Brc1ccc(cc1)CN(C(=O)COc1cc(ccc1C(C)C)C)c1ccccc1C(O)=O
InChI:   InChI=1/C26H26BrNO4/c1-17(2)21-13-8-18(3)14-24(21)32-16-25(29)28(15-19-9-11-20(27)12-10-19)23-7-5-4-6-22(23)26(30)31/h4-14,17H,15-16H2,1-3H3,(H,30,31)

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)=152.66 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.401 g/mol  logS: -7.81822  SlogP: 6.45772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139268  Sterimol/B1: 3.04552  Sterimol/B2: 3.72103  Sterimol/B3: 5.66078
  Sterimol/B4: 9.26421  Sterimol/L: 15.6457 
 
 Surface and Volume Properties
  Accessible surface: 730.521  Positive charged surface: 404.193  Negative charged surface: 326.328  Volume: 442.375
  Hydrophobic surface: 615.107  Hydrophilic surface: 115.414
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.