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PUBCHEM-ZINC05840597

 MMsINC code: MMs03410564
Type: Neutral
Formula: C6H14BrO3P
SMILES:   BrCCOP(OCC)(=O)CC
InChI:   InChI=1/C6H14BrO3P/c1-3-9-11(8,4-2)10-6-5-7/h3-6H2,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.7004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.053 g/mol  logS: -1.35933  SlogP: 1.5772  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.217914  Sterimol/B1: 2.63001  Sterimol/B2: 3.31163  Sterimol/B3: 4.54405
  Sterimol/B4: 6.55661  Sterimol/L: 11.8299 
 
 Surface and Volume Properties
  Accessible surface: 420.312  Positive charged surface: 247.579  Negative charged surface: 172.733  Volume: 190.875
  Hydrophobic surface: 254.205  Hydrophilic surface: 166.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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
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Ions/Tautomers related molecules: no related molecules available.