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NCID-ZINC01863819

 MMsINC code: MMs02374662
Type: Neutral
Formula: C26H24Br2O4
SMILES:   Brc1cc(cc(-c2cc(cc(Br)c2OC(=O)C(C)(C)C)C#C)c1OC(=O)C(C)(C)C)
C#C
InChI:   InChI=1/C26H24Br2O4/c1-9-15-11-17(21(19(27)13-15)31-23(29)25(3,4)5)18-12-16(10-2)14-20(28)22(18)32-24(30)26(6,7)8/h1-2,11-14H,3-8H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 560.282 g/mol  logS: -9.69412  SlogP: 6.74422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.547115  Sterimol/B1: 4.02298  Sterimol/B2: 4.93468  Sterimol/B3: 7.53897
  Sterimol/B4: 7.59615  Sterimol/L: 13.6477 
 
 Surface and Volume Properties
  Accessible surface: 717.033  Positive charged surface: 306.372  Negative charged surface: 410.41  Volume: 468
  Hydrophobic surface: 600.257  Hydrophilic surface: 116.776
 
 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: 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.