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PUBCHEM-ZINC03159859

 MMsINC code: MMs03003131
Type: Neutral
Formula: C11H14BrO4P
SMILES:   Brc1ccc(cc1)C(P(OCC)(OCC)=O)=O
InChI:   InChI=1/C11H14BrO4P/c1-3-15-17(14,16-4-2)11(13)9-5-7-10(12)8-6-9/h5-8H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=44.1893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.107 g/mol  logS: -3.5114  SlogP: 2.7852  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649703  Sterimol/B1: 2.2506  Sterimol/B2: 2.54023  Sterimol/B3: 4.43176
  Sterimol/B4: 7.56441  Sterimol/L: 15.4345 
 
 Surface and Volume Properties
  Accessible surface: 511.531  Positive charged surface: 253.838  Negative charged surface: 257.693  Volume: 253.5
  Hydrophobic surface: 389.944  Hydrophilic surface: 121.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.