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


NCID-ZINC05438326

 MMsINC code: MMs02462462
Type: Neutral
Formula: C23H19BrO9
SMILES:   BrCC(=O)C1(O)CC(OC(=O)C)c2c(C1)c(O)c1c(C(=O)c3c(cccc3OC)C1=O
)c2O
InChI:   InChI=1/C23H19BrO9/c1-9(25)33-13-7-23(31,14(26)8-24)6-11-16(13)22(30)18-17(20(11)28)19(27)10-4-3-5-12(32-2)15(10)21(18)29/h3-5,13,28,30-31H,6-8H2,1-2H3/t13-,23-/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)=147.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 519.3 g/mol  logS: -5.20855  SlogP: 2.22277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0679467  Sterimol/B1: 2.12183  Sterimol/B2: 2.49499  Sterimol/B3: 7.01253
  Sterimol/B4: 9.84286  Sterimol/L: 15.7119 
 
 Surface and Volume Properties
  Accessible surface: 682.07  Positive charged surface: 402.441  Negative charged surface: 279.629  Volume: 404.625
  Hydrophobic surface: 393.9  Hydrophilic surface: 288.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.