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


PUBCHEM-ZINC05224641

 MMsINC code: MMs03225360
Type: Ionized
Formula: C19H15BrNO3-
SMILES:   BrC=1C(=O)CC(CC=1Nc1ccccc1C(=O)[O-])c1ccccc1
InChI:   InChI=1/C19H16BrNO3/c20-18-16(21-15-9-5-4-8-14(15)19(23)24)10-13(11-17(18)22)12-6-2-1-3-7-12/h1-9,13,21H,10-11H2,(H,23,24)/p-1/t13-/m0/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)=72.2198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.237 g/mol  logS: -5.0896  SlogP: 3.3241  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114793  Sterimol/B1: 3.04307  Sterimol/B2: 3.49087  Sterimol/B3: 4.25192
  Sterimol/B4: 8.07508  Sterimol/L: 14.652 
 
 Surface and Volume Properties
  Accessible surface: 575.625  Positive charged surface: 257.37  Negative charged surface: 318.255  Volume: 324.375
  Hydrophobic surface: 460.664  Hydrophilic surface: 114.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs03225359
PUBCHEM-ZINC05224641