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IBS-ZINC02139245

 MMsINC code: MMs01794528
Type: Neutral
Formula: C15H14Br2O3
SMILES:   Brc1cc(Br)cc2C=C(CC(=O)CCCC)C(Oc12)=O
InChI:   InChI=1/C15H14Br2O3/c1-2-3-4-12(18)7-10-5-9-6-11(16)8-13(17)14(9)20-15(10)19/h5-6,8H,2-4,7H2,1H3

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Potential Energy
Epot(MMFF94)=46.3902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.082 g/mol  logS: -6.41421  SlogP: 4.6634  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0715194  Sterimol/B1: 2.74838  Sterimol/B2: 4.45364  Sterimol/B3: 5.01525
  Sterimol/B4: 5.22348  Sterimol/L: 17.0703 
 
 Surface and Volume Properties
  Accessible surface: 569.204  Positive charged surface: 262.854  Negative charged surface: 306.35  Volume: 297.25
  Hydrophobic surface: 479.019  Hydrophilic surface: 90.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.