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SIAL-ZINC02506181

 MMsINC code: MMs03914303
Type: Neutral
Formula: C20H20Br2O2
SMILES:   Br\C(=C(\Br)/C(O)=O)\C(c1ccc(cc1)CC)c1ccc(cc1)CC
InChI:   InChI=1/C20H20Br2O2/c1-3-13-5-9-15(10-6-13)17(18(21)19(22)20(23)24)16-11-7-14(4-2)8-12-16/h5-12,17H,3-4H2,1-2H3,(H,23,24)/b19-18-

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Potential Energy
Epot(MMFF94)=90.5956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.186 g/mol  logS: -7.86047  SlogP: 6.24704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114935  Sterimol/B1: 2.49969  Sterimol/B2: 2.6549  Sterimol/B3: 5.88385
  Sterimol/B4: 9.52369  Sterimol/L: 14.8439 
 
 Surface and Volume Properties
  Accessible surface: 624.42  Positive charged surface: 311.288  Negative charged surface: 313.132  Volume: 361
  Hydrophobic surface: 502.146  Hydrophilic surface: 122.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03914304
SIAL-ZINC02506181