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


MDPI-ZINC04293285

 MMsINC code: MMs02187177
Type: Neutral
Formula: C11H7BrO3
SMILES:   Brc1oc(cc1)\C=C\C(=O)c1occc1
InChI:   InChI=1/C11H7BrO3/c12-11-6-4-8(15-11)3-5-9(13)10-2-1-7-14-10/h1-7H/b5-3+

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)=23.6397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.078 g/mol  logS: -4.8683  SlogP: 3.5312  Reactive groups: 1
 
 Topological Properties
  Globularity: 1.76285e-07  Sterimol/B1: 2.1646  Sterimol/B2: 2.1674  Sterimol/B3: 4.27395
  Sterimol/B4: 4.88367  Sterimol/L: 14.3553 
 
 Surface and Volume Properties
  Accessible surface: 443.713  Positive charged surface: 162.018  Negative charged surface: 281.695  Volume: 205.75
  Hydrophobic surface: 394.478  Hydrophilic surface: 49.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.