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


CHEMBRIDGE-ZINC01175981

 MMsINC code: MMs00680460
Type: Neutral
Formula: C17H10BrClN2O4
SMILES:   Brc1cc(ccc1O)\C=C\1/C(=O)N(c2cc(Cl)ccc2)C(=O)NC/1=O
InChI:   InChI=1/C17H10BrClN2O4/c18-13-7-9(4-5-14(13)22)6-12-15(23)20-17(25)21(16(12)24)11-3-1-2-10(19)8-11/h1-8,22H,(H,20,23,25)/b12-6+

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)=75.6919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.634 g/mol  logS: -5.9917  SlogP: 3.4745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694972  Sterimol/B1: 2.55361  Sterimol/B2: 3.63057  Sterimol/B3: 4.40491
  Sterimol/B4: 5.8489  Sterimol/L: 17.097 
 
 Surface and Volume Properties
  Accessible surface: 572.423  Positive charged surface: 235.541  Negative charged surface: 336.882  Volume: 317
  Hydrophobic surface: 412.935  Hydrophilic surface: 159.488
 
 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.