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


CHEMBRIDGE-ZINC01175971

 MMsINC code: MMs00680455
Type: Neutral
Formula: C18H13BrN2O4
SMILES:   Brc1cc(ccc1O)\C=C\1/C(=O)N(c2ccccc2C)C(=O)NC/1=O
InChI:   InChI=1/C18H13BrN2O4/c1-10-4-2-3-5-14(10)21-17(24)12(16(23)20-18(21)25)8-11-6-7-15(22)13(19)9-11/h2-9,22H,1H3,(H,20,23,25)/b12-8+

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)=84.7907 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.216 g/mol  logS: -5.41788  SlogP: 3.12952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739947  Sterimol/B1: 2.43642  Sterimol/B2: 3.19238  Sterimol/B3: 5.20026
  Sterimol/B4: 5.97822  Sterimol/L: 17.0526 
 
 Surface and Volume Properties
  Accessible surface: 576.005  Positive charged surface: 272.529  Negative charged surface: 303.476  Volume: 317.75
  Hydrophobic surface: 423.329  Hydrophilic surface: 152.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.