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PUBCHEM-ZINC03874382

 MMsINC code: MMs03082334
Type: Neutral
Formula: C4H9BrNO5P
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)

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Potential Energy
Epot(MMFF94)=-57.9861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.996 g/mol  logS: -0.45497  SlogP: -0.8161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128034  Sterimol/B1: 2.5825  Sterimol/B2: 3.20327  Sterimol/B3: 4.61817
  Sterimol/B4: 4.91271  Sterimol/L: 11.3379 
 
 Surface and Volume Properties
  Accessible surface: 394.407  Positive charged surface: 265.089  Negative charged surface: 129.317  Volume: 171.375
  Hydrophobic surface: 215.664  Hydrophilic surface: 178.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03082335
PUBCHEM-ZINC03874382