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


APOLLO-ZINC02581869

 MMsINC code: MMs00055465
Type: Neutral
Formula: C13H10BrCl2NO3
SMILES:   BrCC(OCc1c(noc1C)-c1c(Cl)cccc1Cl)=O
InChI:   InChI=1/C13H10BrCl2NO3/c1-7-8(6-19-11(18)5-14)13(17-20-7)12-9(15)3-2-4-10(12)16/h2-4H,5-6H2,1H3

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)=63.2379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.037 g/mol  logS: -5.68364  SlogP: 4.66132  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.199989  Sterimol/B1: 2.39753  Sterimol/B2: 4.57792  Sterimol/B3: 4.87611
  Sterimol/B4: 9.39459  Sterimol/L: 12.0136 
 
 Surface and Volume Properties
  Accessible surface: 538.696  Positive charged surface: 193.538  Negative charged surface: 345.158  Volume: 279.25
  Hydrophobic surface: 392.235  Hydrophilic surface: 146.461
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.