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CHEMSTAR-ZINC04091210

 MMsINC code: MMs01101841
Type: Neutral
Formula: C26H15BrClNO5
SMILES:   Brc1ccc(N2C(=O)C3C(C(OC34C(=O)c3c(cccc3)C4=O)c3ccc(Cl)cc3)C2
=O)cc1
InChI:   InChI=1/C26H15BrClNO5/c27-14-7-11-16(12-8-14)29-24(32)19-20(25(29)33)26(34-21(19)13-5-9-15(28)10-6-13)22(30)17-3-1-2-4-18(17)23(26)31/h1-12,19-21H/t19-,20+,21+/m1/s1

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Potential Energy
Epot(MMFF94)=129.145 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: 0.10314  Sterimol/B1: 2.80188  Sterimol/B2: 2.86883  Sterimol/B3: 5.63677
  Sterimol/B4: 12.1769  Sterimol/L: 17.033 
 
 Surface and Volume Properties
  Accessible surface: 706.373  Positive charged surface: 261.942  Negative charged surface: 444.431  Volume: 422.5
  Hydrophobic surface: 591.364  Hydrophilic surface: 115.009
 
 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.