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MDPI-ZINC04265695

 MMsINC code: MMs02185348
Type: Neutral
Formula: C10H8Br2O2
SMILES:   BrCC(=O)c1cc(ccc1)C(=O)CBr
InChI:   InChI=1/C10H8Br2O2/c11-5-9(13)7-2-1-3-8(4-7)10(14)6-12/h1-4H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.98 g/mol  logS: -4.18176  SlogP: 2.8418  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0173017  Sterimol/B1: 2.37487  Sterimol/B2: 2.37591  Sterimol/B3: 2.56518
  Sterimol/B4: 5.77531  Sterimol/L: 14.9038 
 
 Surface and Volume Properties
  Accessible surface: 437.233  Positive charged surface: 147.892  Negative charged surface: 289.341  Volume: 218.875
  Hydrophobic surface: 190.051  Hydrophilic surface: 247.182
 
 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.