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CHEMBRIDGE-ZINC02904947

 MMsINC code: MMs00740112
Type: Neutral
Formula: C16H17BrO3
SMILES:   Brc1ccccc1OCCCOc1cc(OC)ccc1
InChI:   InChI=1/C16H17BrO3/c1-18-13-6-4-7-14(12-13)19-10-5-11-20-16-9-3-2-8-15(16)17/h2-4,6-9,12H,5,10-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.213 g/mol  logS: -4.62252  SlogP: 4.3056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00714403  Sterimol/B1: 2.37553  Sterimol/B2: 2.37754  Sterimol/B3: 4.63256
  Sterimol/B4: 4.87217  Sterimol/L: 19.2571 
 
 Surface and Volume Properties
  Accessible surface: 587.503  Positive charged surface: 341.348  Negative charged surface: 246.155  Volume: 294
  Hydrophobic surface: 570.198  Hydrophilic surface: 17.305
 
 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.