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CHEMSTAR-ZINC04119514

 MMsINC code: MMs01106491
Type: Neutral
Formula: C27H17BrClNO5
SMILES:   Brc1cc(ccc1)C1OC2(C3C1C(=O)N(C3=O)c1cc(Cl)c(cc1)C)C(=O)c1c(c
ccc1)C2=O
InChI:   InChI=1/C27H17BrClNO5/c1-13-9-10-16(12-19(13)29)30-25(33)20-21(26(30)34)27(35-22(20)14-5-4-6-15(28)11-14)23(31)17-7-2-3-8-18(17)24(27)32/h2-12,20-22H,1H3/t20-,21-,22+/m0/s1

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Potential Energy
Epot(MMFF94)=110.126 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 550.792 g/mol  logS: -8.12762  SlogP: 5.20152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126412  Sterimol/B1: 3.41411  Sterimol/B2: 4.46076  Sterimol/B3: 4.94131
  Sterimol/B4: 10.3336  Sterimol/L: 17.7606 
 
 Surface and Volume Properties
  Accessible surface: 730.263  Positive charged surface: 303.935  Negative charged surface: 426.328  Volume: 440.375
  Hydrophobic surface: 625.662  Hydrophilic surface: 104.601
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.