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NCID-ZINC01701700

 MMsINC code: MMs02331192
Type: Neutral
Formula: C6H12Br3O3P
SMILES:   BrCCOP(OCCBr)(=O)CCBr
InChI:   InChI=1/C6H12Br3O3P/c7-1-4-11-13(10,6-3-9)12-5-2-8/h1-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.9419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.845 g/mol  logS: -2.89197  SlogP: 2.3272  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.250878  Sterimol/B1: 3.15323  Sterimol/B2: 3.93282  Sterimol/B3: 4.63256
  Sterimol/B4: 8.50828  Sterimol/L: 11.6303 
 
 Surface and Volume Properties
  Accessible surface: 496.458  Positive charged surface: 195.27  Negative charged surface: 301.188  Volume: 247.375
  Hydrophobic surface: 199.152  Hydrophilic surface: 297.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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
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Ions/Tautomers related molecules: no related molecules available.