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ASINEX-ZINC00842000

 MMsINC code: MMs00188274
Type: Neutral
Formula: C27H22BrNO4
SMILES:   Brc1ccc(N2C(=O)C3C(C4c5c(cccc5)C3(c3c4cccc3)C(OC)OC)C2=O)cc1
InChI:   InChI=1/C27H22BrNO4/c1-32-26(33-2)27-19-9-5-3-7-17(19)21(18-8-4-6-10-20(18)27)22-23(27)25(31)29(24(22)30)16-13-11-15(28)12-14-16/h3-14,21-23,26H,1-2H3/t21-,22-,23+,27-/m0/s1

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Potential Energy
Epot(MMFF94)=151.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.38 g/mol  logS: -6.31371  SlogP: 4.6188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275291  Sterimol/B1: 2.23482  Sterimol/B2: 4.03568  Sterimol/B3: 5.84506
  Sterimol/B4: 8.78136  Sterimol/L: 17.1709 
 
 Surface and Volume Properties
  Accessible surface: 666.793  Positive charged surface: 371.684  Negative charged surface: 295.109  Volume: 428.625
  Hydrophobic surface: 614.089  Hydrophilic surface: 52.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.