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


IBS-ZINC04844113

 MMsINC code: MMs01900989
Type: Neutral
Formula: C13H11BrO4
SMILES:   Brc1ccc(cc1)\C=C(\C(=C\C(O)=O)\C)/C(O)=O
InChI:   InChI=1/C13H11BrO4/c1-8(6-12(15)16)11(13(17)18)7-9-2-4-10(14)5-3-9/h2-7H,1H3,(H,15,16)(H,17,18)/b8-6-,11-7+

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)=76.6974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.131 g/mol  logS: -3.79214  SlogP: 2.948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.296717  Sterimol/B1: 2.07333  Sterimol/B2: 3.4314  Sterimol/B3: 4.96709
  Sterimol/B4: 5.89171  Sterimol/L: 13.4307 
 
 Surface and Volume Properties
  Accessible surface: 464.063  Positive charged surface: 213.236  Negative charged surface: 250.828  Volume: 244.25
  Hydrophobic surface: 303.858  Hydrophilic surface: 160.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01900990
IBS-ZINC04844113