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


CHEMDIV-ZINC00260485

 MMsINC code: MMs00847324
Type: Neutral
Formula: C15H12BrNO3
SMILES:   Brc1cc(ccc1)C(=O)NCc1ccc(cc1)C(O)=O
InChI:   InChI=1/C15H12BrNO3/c16-13-3-1-2-12(8-13)14(18)17-9-10-4-6-11(7-5-10)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)

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)=43.1665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.169 g/mol  logS: -4.3587  SlogP: 3.3437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612299  Sterimol/B1: 3.54249  Sterimol/B2: 3.80583  Sterimol/B3: 4.36677
  Sterimol/B4: 5.82821  Sterimol/L: 16.119 
 
 Surface and Volume Properties
  Accessible surface: 536.075  Positive charged surface: 241.679  Negative charged surface: 294.396  Volume: 271.125
  Hydrophobic surface: 393.76  Hydrophilic surface: 142.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00847325
CHEMDIV-ZINC00260485