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


IBS-ZINC01310225

 MMsINC code: MMs01767011
Type: Neutral
Formula: C16H14BrO3P
SMILES:   Brc1ccc(cc1)C(P(OC)(=O)C#Cc1ccccc1)O
InChI:   InChI=1/C16H14BrO3P/c1-20-21(19,12-11-13-5-3-2-4-6-13)16(18)14-7-9-15(17)10-8-14/h2-10,16,18H,1H3/t16-,21+/m0/s1

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)=81.6177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.163 g/mol  logS: -4.6454  SlogP: 3.39901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.17119  Sterimol/B1: 2.56147  Sterimol/B2: 2.73441  Sterimol/B3: 5.73944
  Sterimol/B4: 9.53205  Sterimol/L: 13.6268 
 
 Surface and Volume Properties
  Accessible surface: 564.384  Positive charged surface: 259.884  Negative charged surface: 304.5  Volume: 304.5
  Hydrophobic surface: 474.943  Hydrophilic surface: 89.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.