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


APOLLO-ZINC02144637

 MMsINC code: MMs00050318
Type: Neutral
Formula: C15H15BrNO4P
SMILES:   BrC(C(=O)NP(Oc1ccccc1)(Oc1ccccc1)=O)C
InChI:   InChI=1/C15H15BrNO4P/c1-12(16)15(18)17-22(19,20-13-8-4-2-5-9-13)21-14-10-6-3-7-11-14/h2-12H,1H3,(H,17,18,19)/t12-/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)=31.5524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.166 g/mol  logS: -4.72077  SlogP: 3.5018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061916  Sterimol/B1: 2.42484  Sterimol/B2: 3.08782  Sterimol/B3: 3.15272
  Sterimol/B4: 9.40009  Sterimol/L: 14.3525 
 
 Surface and Volume Properties
  Accessible surface: 548.487  Positive charged surface: 248.259  Negative charged surface: 300.228  Volume: 306
  Hydrophobic surface: 391.327  Hydrophilic surface: 157.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.