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


ENAMINE-ZINC03253567

 MMsINC code: MMs01332160
Type: Neutral
Formula: C17H10BrClO2
SMILES:   Brc1cc(C(Oc2c3c(ccc2)cccc3)=O)c(Cl)cc1
InChI:   InChI=1/C17H10BrClO2/c18-12-8-9-15(19)14(10-12)17(20)21-16-7-3-5-11-4-1-2-6-13(11)16/h1-10H

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)=88.1053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.622 g/mol  logS: -7.2015  SlogP: 5.4749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972696  Sterimol/B1: 2.67776  Sterimol/B2: 5.0253  Sterimol/B3: 5.08157
  Sterimol/B4: 7.2277  Sterimol/L: 14.3628 
 
 Surface and Volume Properties
  Accessible surface: 530.804  Positive charged surface: 197.511  Negative charged surface: 324.977  Volume: 287
  Hydrophobic surface: 512.803  Hydrophilic surface: 18.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.