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NCID-ZINC01682781

 MMsINC code: MMs02316433
Type: Neutral
Formula: C18H20Br2O2
SMILES:   Brc1ccc(OCCCCCCOc2ccc(Br)cc2)cc1
InChI:   InChI=1/C18H20Br2O2/c19-15-5-9-17(10-6-15)21-13-3-1-2-4-14-22-18-11-7-16(20)8-12-18/h5-12H,1-4,13-14H2

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Potential Energy
Epot(MMFF94)=57.5334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.164 g/mol  logS: -6.26784  SlogP: 6.2298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00755516  Sterimol/B1: 2.37475  Sterimol/B2: 2.37711  Sterimol/B3: 2.54805
  Sterimol/B4: 5.35525  Sterimol/L: 24.0447 
 
 Surface and Volume Properties
  Accessible surface: 668.071  Positive charged surface: 328.264  Negative charged surface: 339.807  Volume: 345.375
  Hydrophobic surface: 655.301  Hydrophilic surface: 12.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.