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ASINEX-ZINC00727740

 MMsINC code: MMs00155548
Type: Neutral
Formula: C26H14BrCl2NO5
SMILES:   Brc1cc(ccc1)C1OC2(C3C1C(=O)N(C3=O)c1cc(Cl)c(Cl)cc1)C(=O)c1c(
cccc1)C2=O
InChI:   InChI=1/C26H14BrCl2NO5/c27-13-5-3-4-12(10-13)21-19-20(25(34)30(24(19)33)14-8-9-17(28)18(29)11-14)26(35-21)22(31)15-6-1-2-7-16(15)23(26)32/h1-11,19-21H/t19-,20-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=108.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 571.21 g/mol  logS: -8.70144  SlogP: 5.5465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159933  Sterimol/B1: 3.30536  Sterimol/B2: 3.45362  Sterimol/B3: 5.33153
  Sterimol/B4: 11.7233  Sterimol/L: 16.2457 
 
 Surface and Volume Properties
  Accessible surface: 728.804  Positive charged surface: 258.471  Negative charged surface: 470.333  Volume: 435.75
  Hydrophobic surface: 624.153  Hydrophilic surface: 104.651
 
 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.