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IBS-ZINC02281909

 MMsINC code: MMs01823071
Type: Neutral
Formula: C13H20BrO4P
SMILES:   Brc1ccc(cc1)C(P(OC(C)C)(OC(C)C)=O)O
InChI:   InChI=1/C13H20BrO4P/c1-9(2)17-19(16,18-10(3)4)13(15)11-5-7-12(14)8-6-11/h5-10,13,15H,1-4H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=64.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.177 g/mol  logS: -3.4567  SlogP: 3.5084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131977  Sterimol/B1: 2.22443  Sterimol/B2: 3.05414  Sterimol/B3: 4.01158
  Sterimol/B4: 7.34682  Sterimol/L: 14.9934 
 
 Surface and Volume Properties
  Accessible surface: 542.48  Positive charged surface: 288.043  Negative charged surface: 254.437  Volume: 295.375
  Hydrophobic surface: 408.762  Hydrophilic surface: 133.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.