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CHEMSTAR-ZINC04119492

 MMsINC code: MMs01106475
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+/m1/s1

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Potential Energy
Epot(MMFF94)=129.295 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: 0.104479  Sterimol/B1: 2.86378  Sterimol/B2: 3.12505  Sterimol/B3: 5.62416
  Sterimol/B4: 11.0514  Sterimol/L: 17.0409 
 
 Surface and Volume Properties
  Accessible surface: 706.858  Positive charged surface: 263.256  Negative charged surface: 443.602  Volume: 420.5
  Hydrophobic surface: 593.154  Hydrophilic surface: 113.704
 
 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.