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CHEMBRIDGE-ZINC02984176

 MMsINC code: MMs00745420
Type: Neutral
Formula: C18H21BrO3
SMILES:   Brc1cc(OCCCCOc2ccc(OCC)cc2)ccc1
InChI:   InChI=1/C18H21BrO3/c1-2-20-16-8-10-17(11-9-16)21-12-3-4-13-22-18-7-5-6-15(19)14-18/h5-11,14H,2-4,12-13H2,1H3

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Potential Energy
Epot(MMFF94)=66.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.267 g/mol  logS: -5.1515  SlogP: 5.0858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00709847  Sterimol/B1: 2.37464  Sterimol/B2: 2.37953  Sterimol/B3: 3.14715
  Sterimol/B4: 5.94603  Sterimol/L: 21.4676 
 
 Surface and Volume Properties
  Accessible surface: 648.362  Positive charged surface: 377.755  Negative charged surface: 270.607  Volume: 328.75
  Hydrophobic surface: 605.082  Hydrophilic surface: 43.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.