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


CHEMSTAR-ZINC04112901

 MMsINC code: MMs01105591
Type: Tautomer
Formula: C28H29BrClNO4
SMILES:   Brc1cc(ccc1OC)C1C2C(N=C(C)C1C(OC(CC)C)=O)=CC(CC2=O)c1ccc(Cl)
cc1
InChI:   InChI=1/C28H29BrClNO4/c1-5-15(2)35-28(33)25-16(3)31-22-13-19(17-6-9-20(30)10-7-17)14-23(32)27(22)26(25)18-8-11-24(34-4)21(29)12-18/h6-13,15,19,25-27H,5,14H2,1-4H3/t15-,19-,25-,26-,27+/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)=112.713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 558.9 g/mol  logS: -7.16658  SlogP: 6.8838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939948  Sterimol/B1: 4.58403  Sterimol/B2: 4.71308  Sterimol/B3: 6.32703
  Sterimol/B4: 6.5376  Sterimol/L: 19.1243 
 
 Surface and Volume Properties
  Accessible surface: 758.122  Positive charged surface: 427.311  Negative charged surface: 330.811  Volume: 486
  Hydrophobic surface: 674.501  Hydrophilic surface: 83.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
  search links for this molecule:  
   
Parent related molecule:


MMs01105590
CHEMSTAR-ZINC04112901