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


CHEMDIV-ZINC00208544

 MMsINC code: MMs00839949
Type: Neutral
Formula: C13H11BrO3
SMILES:   Brc1ccc(cc1)-c1oc(cc1)CCC(O)=O
InChI:   InChI=1/C13H11BrO3/c14-10-3-1-9(2-4-10)12-7-5-11(17-12)6-8-13(15)16/h1-5,7H,6,8H2,(H,15,16)

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)=24.7791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.132 g/mol  logS: -4.53481  SlogP: 3.72627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033086  Sterimol/B1: 2.6967  Sterimol/B2: 2.98458  Sterimol/B3: 3.2579
  Sterimol/B4: 5.49311  Sterimol/L: 16.5966 
 
 Surface and Volume Properties
  Accessible surface: 487.334  Positive charged surface: 232.118  Negative charged surface: 255.216  Volume: 237.125
  Hydrophobic surface: 383.541  Hydrophilic surface: 103.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00839950
CHEMDIV-ZINC00208544