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CHEMSTAR-ZINC04119490

 MMsINC code: MMs01106473
Type: Neutral
Formula: C26H15BrClNO5
SMILES:   Brc1ccc(N2C(=O)C3C(C(OC34C(=O)c3c(cccc3)C4=O)c3cc(Cl)ccc3)C2
=O)cc1
InChI:   InChI=1/C26H15BrClNO5/c27-14-8-10-16(11-9-14)29-24(32)19-20(25(29)33)26(34-21(19)13-4-3-5-15(28)12-13)22(30)17-6-1-2-7-18(17)23(26)31/h1-12,19-21H/t19-,20-,21-/m0/s1

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Potential Energy
Epot(MMFF94)=126.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 536.765 g/mol  logS: -7.96715  SlogP: 4.8931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136586  Sterimol/B1: 4.27585  Sterimol/B2: 4.70667  Sterimol/B3: 6.50193
  Sterimol/B4: 7.36365  Sterimol/L: 16.769 
 
 Surface and Volume Properties
  Accessible surface: 680.025  Positive charged surface: 277.353  Negative charged surface: 402.672  Volume: 420.75
  Hydrophobic surface: 581.43  Hydrophilic surface: 98.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.