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


PUBCHEM-ZINC02071050

 MMsINC code: MMs02869358
Type: Neutral
Formula: C28H18BrNO5
SMILES:   Brc1ccc(cc1)-c1oc(cc1)\C=C\1/C=C(N(C/1=O)c1cc(C(O)=O)c(O)cc1
)c1ccccc1
InChI:   InChI=1/C28H18BrNO5/c29-20-8-6-18(7-9-20)26-13-11-22(35-26)14-19-15-24(17-4-2-1-3-5-17)30(27(19)32)21-10-12-25(31)23(16-21)28(33)34/h1-16,31H,(H,33,34)/b19-14-

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)=149.591 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.358 g/mol  logS: -9.09699  SlogP: 6.5842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678857  Sterimol/B1: 3.50517  Sterimol/B2: 4.50759  Sterimol/B3: 5.2726
  Sterimol/B4: 8.12539  Sterimol/L: 18.3268 
 
 Surface and Volume Properties
  Accessible surface: 750.193  Positive charged surface: 373.988  Negative charged surface: 376.206  Volume: 450
  Hydrophobic surface: 607.588  Hydrophilic surface: 142.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:  
   

Ions/Tautomers related molecules


MMs02869359
PUBCHEM-ZINC02071050