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


PUBCHEM-ZINC05978041

 MMsINC code: MMs03473399
Type: Neutral
Formula: C21H29BrO4
SMILES:   BrC1=CC(O)(C\C=C\CCCCC)/C(=C\C=C/CCCC(OC)=O)/C1=O
InChI:   InChI=1/C21H29BrO4/c1-3-4-5-6-9-12-15-21(25)16-18(22)20(24)17(21)13-10-7-8-11-14-19(23)26-2/h7,9-10,12-13,16,25H,3-6,8,11,14-15H2,1-2H3/b10-7-,12-9+,17-13-/t21-/m1/s1

Download   format file 
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)=57.4544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.363 g/mol  logS: -6.95133  SlogP: 5.0404  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0489653  Sterimol/B1: 2.72376  Sterimol/B2: 3.43835  Sterimol/B3: 4.26462
  Sterimol/B4: 10.7946  Sterimol/L: 21.7603 
 
 Surface and Volume Properties
  Accessible surface: 753.954  Positive charged surface: 480.507  Negative charged surface: 273.448  Volume: 397.375
  Hydrophobic surface: 582.306  Hydrophilic surface: 171.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.