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


ENAMINE-ZINC03370948

 MMsINC code: MMs01401771
Type: Neutral
Formula: C16H8Br2O3
SMILES:   Brc1cc(cc(Br)c1O)C=C1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C16H8Br2O3/c17-12-6-8(7-13(18)16(12)21)5-11-14(19)9-3-1-2-4-10(9)15(11)20/h1-7,21H

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)=88.4971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.045 g/mol  logS: -6.24568  SlogP: 4.3798  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0351143  Sterimol/B1: 3.48228  Sterimol/B2: 3.96082  Sterimol/B3: 4.69565
  Sterimol/B4: 4.9694  Sterimol/L: 15.4942 
 
 Surface and Volume Properties
  Accessible surface: 527.771  Positive charged surface: 196.015  Negative charged surface: 331.756  Volume: 286.5
  Hydrophobic surface: 426.745  Hydrophilic surface: 101.026
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.