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CHEMBRIDGE-ZINC02984083

 MMsINC code: MMs00745376
Type: Neutral
Formula: C17H18BrClO3
SMILES:   Brc1cc(Cl)c(OCCCCOc2ccccc2OC)cc1
InChI:   InChI=1/C17H18BrClO3/c1-20-16-6-2-3-7-17(16)22-11-5-4-10-21-15-9-8-13(18)12-14(15)19/h2-3,6-9,12H,4-5,10-11H2,1H3

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Potential Energy
Epot(MMFF94)=80.1169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.685 g/mol  logS: -5.55858  SlogP: 5.3491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00814694  Sterimol/B1: 2.37594  Sterimol/B2: 2.37791  Sterimol/B3: 2.5445
  Sterimol/B4: 7.59694  Sterimol/L: 19.9272 
 
 Surface and Volume Properties
  Accessible surface: 634.613  Positive charged surface: 342.273  Negative charged surface: 292.34  Volume: 328.125
  Hydrophobic surface: 618.823  Hydrophilic surface: 15.79
 
 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.