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NCID-ZINC04403801

 MMsINC code: MMs02384900
Type: Neutral
Formula: C3H7Br2O4P
SMILES:   BrC(COP(O)(O)=O)CBr
InChI:   InChI=1/C3H7Br2O4P/c4-1-3(5)2-9-10(6,7)8/h3H,1-2H2,(H2,6,7,8)/t3-/m0/s1

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Potential Energy
Epot(MMFF94)=-61.163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.867 g/mol  logS: -1.36264  SlogP: 0.6038  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.154982  Sterimol/B1: 2.72697  Sterimol/B2: 2.8708  Sterimol/B3: 3.91503
  Sterimol/B4: 4.6005  Sterimol/L: 11.1864 
 
 Surface and Volume Properties
  Accessible surface: 379.735  Positive charged surface: 142.096  Negative charged surface: 237.639  Volume: 167.75
  Hydrophobic surface: 81.7235  Hydrophilic surface: 298.0115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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
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Ions/Tautomers related molecules


MMs02384901
NCID-ZINC04403801