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ENAMINE-ZINC03219180

 MMsINC code: MMs01312214
Type: Neutral
Formula: C15H12Br2O3
SMILES:   Brc1cc(cc(Br)c1OCc1ccc(cc1)C(O)=O)C
InChI:   InChI=1/C15H12Br2O3/c1-9-6-12(16)14(13(17)7-9)20-8-10-2-4-11(5-3-10)15(18)19/h2-7H,8H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.9397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.066 g/mol  logS: -5.82726  SlogP: 5.06362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157674  Sterimol/B1: 2.51169  Sterimol/B2: 2.92125  Sterimol/B3: 4.92635
  Sterimol/B4: 5.08541  Sterimol/L: 16.8965 
 
 Surface and Volume Properties
  Accessible surface: 534.471  Positive charged surface: 225.149  Negative charged surface: 309.322  Volume: 292
  Hydrophobic surface: 425.857  Hydrophilic surface: 108.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01312215
ENAMINE-ZINC03219180