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IBS-ZINC01769944

 MMsINC code: MMs01773614
Type: Neutral
Formula: C15H24BrO4P
SMILES:   Brc1ccc(cc1)C(P(OCC(C)C)(OCC(C)C)=O)O
InChI:   InChI=1/C15H24BrO4P/c1-11(2)9-19-21(18,20-10-12(3)4)15(17)13-5-7-14(16)8-6-13/h5-8,11-12,15,17H,9-10H2,1-4H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=67.5475 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.231 g/mol  logS: -3.60936  SlogP: 4.0036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121464  Sterimol/B1: 1.969  Sterimol/B2: 3.68983  Sterimol/B3: 3.80339
  Sterimol/B4: 9.35513  Sterimol/L: 16.6274 
 
 Surface and Volume Properties
  Accessible surface: 612.849  Positive charged surface: 340.913  Negative charged surface: 271.936  Volume: 329.25
  Hydrophobic surface: 471.843  Hydrophilic surface: 141.006
 
 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.