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


CHEMBRIDGE-ZINC01066923

 MMsINC code: MMs00657219
Type: Ionized
Formula: C18H11BrNO3-
SMILES:   Brc1c2c(ccc1)c(ccc2)C(=O)Nc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C18H12BrNO3/c19-16-6-2-3-13-14(16)4-1-5-15(13)17(21)20-12-9-7-11(8-10-12)18(22)23/h1-10H,(H,20,21)(H,22,23)/p-1

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)=75.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.194 g/mol  logS: -6.55299  SlogP: 3.2181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0586364  Sterimol/B1: 2.55027  Sterimol/B2: 3.1713  Sterimol/B3: 3.94324
  Sterimol/B4: 7.58744  Sterimol/L: 17.657 
 
 Surface and Volume Properties
  Accessible surface: 557.801  Positive charged surface: 212.522  Negative charged surface: 333.348  Volume: 300.75
  Hydrophobic surface: 432.411  Hydrophilic surface: 125.39
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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:  
   
Parent related molecule:


MMs00657218
CHEMBRIDGE-ZINC01066923