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


PUBCHEM-ZINC03874382

 MMsINC code: MMs03082335
Type: Ionized
Formula: C4H7BrNO5P-2
SMILES:   BrN(C(=O)C)CCOP(=O)([O-])[O-]
InChI:   InChI=1/C4H9BrNO5P/c1-4(7)6(5)2-3-11-12(8,9)10/h2-3H2,1H3,(H2,8,9,10)/p-2

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)=-2.47432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.98 g/mol  logS: -0.59801  SlogP: -2.0801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144825  Sterimol/B1: 2.84622  Sterimol/B2: 2.8629  Sterimol/B3: 4.47041
  Sterimol/B4: 4.52827  Sterimol/L: 11.1377 
 
 Surface and Volume Properties
  Accessible surface: 374.599  Positive charged surface: 207.208  Negative charged surface: 167.391  Volume: 166.125
  Hydrophobic surface: 210.601  Hydrophilic surface: 163.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 3  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:  
   
Parent related molecule:


MMs03082334
PUBCHEM-ZINC03874382