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


APOLLO-ZINC00153741

 MMsINC code: MMs00044108
Type: Neutral
Formula: C8H7BrO3
SMILES:   Brc1cc(C(OC)=O)c(O)cc1
InChI:   InChI=1/C8H7BrO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3

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)=39.3338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.045 g/mol  logS: -2.49505  SlogP: 1.9413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177834  Sterimol/B1: 2.33976  Sterimol/B2: 2.40702  Sterimol/B3: 4.59719
  Sterimol/B4: 4.99283  Sterimol/L: 11.0776 
 
 Surface and Volume Properties
  Accessible surface: 376.404  Positive charged surface: 200.853  Negative charged surface: 175.551  Volume: 171.125
  Hydrophobic surface: 297.089  Hydrophilic surface: 79.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.