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CHEMBRIDGE-ZINC02904599

 MMsINC code: MMs00739998
Type: Neutral
Formula: C17H19BrO3
SMILES:   Brc1ccc(OCCCCOc2cc(OC)ccc2)cc1
InChI:   InChI=1/C17H19BrO3/c1-19-16-5-4-6-17(13-16)21-12-3-2-11-20-15-9-7-14(18)8-10-15/h4-10,13H,2-3,11-12H2,1H3

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Potential Energy
Epot(MMFF94)=69.3308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.24 g/mol  logS: -4.82429  SlogP: 4.6957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.007016  Sterimol/B1: 2.37478  Sterimol/B2: 2.37867  Sterimol/B3: 3.09192
  Sterimol/B4: 5.09482  Sterimol/L: 21.9674 
 
 Surface and Volume Properties
  Accessible surface: 613.838  Positive charged surface: 360.184  Negative charged surface: 253.654  Volume: 308.875
  Hydrophobic surface: 589.898  Hydrophilic surface: 23.94
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.