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


APOLLO-ZINC02567806

 MMsINC code: MMs00054339
Type: Neutral
Formula: C15H9BrFNO2
SMILES:   Brc1cc(F)ccc1CN1C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C15H9BrFNO2/c16-13-7-10(17)6-5-9(13)8-18-14(19)11-3-1-2-4-12(11)15(18)20/h1-7H,8H2

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)=48.2905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.144 g/mol  logS: -5.088  SlogP: 3.6508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12756  Sterimol/B1: 2.96459  Sterimol/B2: 4.54623  Sterimol/B3: 4.56494
  Sterimol/B4: 4.74167  Sterimol/L: 13.3237 
 
 Surface and Volume Properties
  Accessible surface: 472.378  Positive charged surface: 210.938  Negative charged surface: 261.44  Volume: 254.375
  Hydrophobic surface: 407.296  Hydrophilic surface: 65.082
 
 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.