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ASINEX-ZINC00712661

 MMsINC code: MMs00152003
Type: Neutral
Formula: C27H22BrNO4
SMILES:   Brc1cc(N2C(=O)C3C(C4c5c(cccc5)C3(c3c4cccc3)C(OC)OC)C2=O)ccc1
InChI:   InChI=1/C27H22BrNO4/c1-32-26(33-2)27-19-12-5-3-10-17(19)21(18-11-4-6-13-20(18)27)22-23(27)25(31)29(24(22)30)16-9-7-8-15(28)14-16/h3-14,21-23,26H,1-2H3/t21-,22-,23-,27-/m1/s1

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Potential Energy
Epot(MMFF94)=193.614 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: 0.294599  Sterimol/B1: 2.50861  Sterimol/B2: 4.86356  Sterimol/B3: 6.10661
  Sterimol/B4: 8.567  Sterimol/L: 14.9341 
 
 Surface and Volume Properties
  Accessible surface: 683.24  Positive charged surface: 373.271  Negative charged surface: 309.969  Volume: 427.875
  Hydrophobic surface: 632.286  Hydrophilic surface: 50.954
 
 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.