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ALFAAESAR-ZINC03861526

 MMsINC code: MMs00024336
Type: Neutral
Formula: C20H12Br2O5
SMILES:   BrC1=C2Oc3c(ccc(O)c3Br)C(C2C=CC1=O)c1ccccc1C(O)=O
InChI:   InChI=1/C20H12Br2O5/c21-16-13(23)7-5-11-15(9-3-1-2-4-10(9)20(25)26)12-6-8-14(24)17(22)19(12)27-18(11)16/h1-8,11,15,24H,(H,25,26)/t11-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.119 g/mol  logS: -6.75258  SlogP: 4.8477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.280745  Sterimol/B1: 2.51762  Sterimol/B2: 5.72865  Sterimol/B3: 6.82448
  Sterimol/B4: 7.11973  Sterimol/L: 13.4876 
 
 Surface and Volume Properties
  Accessible surface: 575.744  Positive charged surface: 238.702  Negative charged surface: 337.043  Volume: 347.625
  Hydrophobic surface: 410.15  Hydrophilic surface: 165.594
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00024337
ALFAAESAR-ZINC03861526