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


CHEMBRIDGE-ZINC01156870

 MMsINC code: MMs00674547
Type: Neutral
Formula: C21H21BrO4
SMILES:   Brc1cc(C2C3=C(OC4=C2C(=O)CCC4)CCCC3=O)c(OCC)cc1
InChI:   InChI=1/C21H21BrO4/c1-2-25-16-10-9-12(22)11-13(16)19-20-14(23)5-3-7-17(20)26-18-8-4-6-15(24)21(18)19/h9-11,19H,2-8H2,1H3

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)=54.8497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.299 g/mol  logS: -5.30588  SlogP: 4.9758  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.358964  Sterimol/B1: 1.97062  Sterimol/B2: 5.81644  Sterimol/B3: 5.81704
  Sterimol/B4: 9.35657  Sterimol/L: 12.7221 
 
 Surface and Volume Properties
  Accessible surface: 610.313  Positive charged surface: 366.175  Negative charged surface: 244.139  Volume: 351.375
  Hydrophobic surface: 539.195  Hydrophilic surface: 71.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.