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PUBCHEM-ZINC05409875

 MMsINC code: MMs03260179
Type: Ionized
Formula: C3H3BrO6P-
SMILES:   Br\C=C(/OP(O)(O)=O)\C(=O)[O-]
InChI:   InChI=1/C3H4BrO6P/c4-1-2(3(5)6)10-11(7,8)9/h1H,(H,5,6)(H2,7,8,9)/p-1/b2-1-

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Potential Energy
Epot(MMFF94)=-86.7385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.929 g/mol  logS: -0.74174  SlogP: -1.8794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790178  Sterimol/B1: 2.49877  Sterimol/B2: 3.58845  Sterimol/B3: 4.0099
  Sterimol/B4: 4.61796  Sterimol/L: 9.52408 
 
 Surface and Volume Properties
  Accessible surface: 338.74  Positive charged surface: 80.5353  Negative charged surface: 258.204  Volume: 138.625
  Hydrophobic surface: 131.578  Hydrophilic surface: 207.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs03260178
PUBCHEM-ZINC05409875