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PUBCHEM-ZINC03123130

 MMsINC code: MMs02997094
Type: Neutral
Formula: C26H20Br2O3
SMILES:   BrC1(C(C(Br)C(=O)c2ccc(cc2)CC)c2ccccc2)C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C26H20Br2O3/c1-2-16-12-14-18(15-13-16)23(29)22(27)21(17-8-4-3-5-9-17)26(28)24(30)19-10-6-7-11-20(19)25(26)31/h3-15,21-22H,2H2,1H3/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=247.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.251 g/mol  logS: -9.12292  SlogP: 7.03167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143912  Sterimol/B1: 4.47757  Sterimol/B2: 5.04011  Sterimol/B3: 5.2257
  Sterimol/B4: 9.04285  Sterimol/L: 15.1155 
 
 Surface and Volume Properties
  Accessible surface: 674.316  Positive charged surface: 324.993  Negative charged surface: 349.323  Volume: 422.75
  Hydrophobic surface: 499.581  Hydrophilic surface: 174.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.