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MDPI-ZINC04265755

 MMsINC code: MMs02185383
Type: Neutral
Formula: C12H9Br3O3
SMILES:   BrCC(=O)c1cc(cc(c1)C(=O)CBr)C(=O)CBr
InChI:   InChI=1/C12H9Br3O3/c13-4-10(16)7-1-8(11(17)5-14)3-9(2-7)12(18)6-15/h1-3H,4-6H2

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Potential Energy
Epot(MMFF94)=72.8917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.913 g/mol  logS: -5.5802  SlogP: 3.4194  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0240611  Sterimol/B1: 2.37501  Sterimol/B2: 2.37644  Sterimol/B3: 3.95759
  Sterimol/B4: 8.69938  Sterimol/L: 14.6022 
 
 Surface and Volume Properties
  Accessible surface: 533.992  Positive charged surface: 157.435  Negative charged surface: 376.556  Volume: 281.25
  Hydrophobic surface: 162.452  Hydrophilic surface: 371.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.