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


NCID-ZINC01635535

 MMsINC code: MMs02279273
Type: Neutral
Formula: C11H12BrNO3
SMILES:   BrC(Cc1ccccc1)C(=O)NCC(O)=O
InChI:   InChI=1/C11H12BrNO3/c12-9(11(16)13-7-10(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,16)(H,14,15)/t9-/m1/s1

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)=43.7304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.125 g/mol  logS: -2.68185  SlogP: 1.61327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454341  Sterimol/B1: 3.43511  Sterimol/B2: 3.52009  Sterimol/B3: 3.54623
  Sterimol/B4: 4.58359  Sterimol/L: 15.2776 
 
 Surface and Volume Properties
  Accessible surface: 466.201  Positive charged surface: 233.219  Negative charged surface: 232.982  Volume: 227.75
  Hydrophobic surface: 247.354  Hydrophilic surface: 218.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02279274
NCID-ZINC01635535