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CHEMBRIDGE-ZINC02984888

 MMsINC code: MMs00745642
Type: Neutral
Formula: C18H20BrClO4
SMILES:   Brc1cc(Cl)c(OCCOCCOc2ccccc2OCC)cc1
InChI:   InChI=1/C18H20BrClO4/c1-2-22-17-5-3-4-6-18(17)24-12-10-21-9-11-23-16-8-7-14(19)13-15(16)20/h3-8,13H,2,9-12H2,1H3

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Potential Energy
Epot(MMFF94)=95.2782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.711 g/mol  logS: -5.62489  SlogP: 4.9756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156364  Sterimol/B1: 2.41878  Sterimol/B2: 3.4598  Sterimol/B3: 5.83836
  Sterimol/B4: 8.45411  Sterimol/L: 17.2104 
 
 Surface and Volume Properties
  Accessible surface: 693.691  Positive charged surface: 391.183  Negative charged surface: 302.508  Volume: 350.5
  Hydrophobic surface: 655.678  Hydrophilic surface: 38.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.