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PUBCHEM-ZINC02897758

 MMsINC code: MMs02955962
Type: Neutral
Formula: C27H20Br2N2O4
SMILES:   Brc1ccc(cc1)C(=O)Nc1ccc(cc1O)Cc1cc(O)c(NC(=O)c2ccc(Br)cc2)cc
1
InChI:   InChI=1/C27H20Br2N2O4/c28-20-7-3-18(4-8-20)26(34)30-22-11-1-16(14-24(22)32)13-17-2-12-23(25(33)15-17)31-27(35)19-5-9-21(29)10-6-19/h1-12,14-15,32-33H,13H2,(H,30,34)(H,31,35)

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Potential Energy
Epot(MMFF94)=147.289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 596.275 g/mol  logS: -8.89812  SlogP: 6.71817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581712  Sterimol/B1: 3.28848  Sterimol/B2: 4.79832  Sterimol/B3: 5.65479
  Sterimol/B4: 5.86636  Sterimol/L: 25.9097 
 
 Surface and Volume Properties
  Accessible surface: 825.756  Positive charged surface: 370.108  Negative charged surface: 455.648  Volume: 471.125
  Hydrophobic surface: 666.468  Hydrophilic surface: 159.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.