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CHEMBRIDGE-ZINC04701951

 MMsINC code: MMs00778243
Type: Neutral
Formula: C15H15BrO3
SMILES:   Brc1ccccc1OCCOc1ccc(OC)cc1
InChI:   InChI=1/C15H15BrO3/c1-17-12-6-8-13(9-7-12)18-10-11-19-15-5-3-2-4-14(15)16/h2-9H,10-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.876 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.186 g/mol  logS: -4.42075  SlogP: 3.9155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379238  Sterimol/B1: 3.36161  Sterimol/B2: 3.37627  Sterimol/B3: 3.83153
  Sterimol/B4: 4.85972  Sterimol/L: 18.0166 
 
 Surface and Volume Properties
  Accessible surface: 544.034  Positive charged surface: 313.342  Negative charged surface: 230.691  Volume: 272.625
  Hydrophobic surface: 528.203  Hydrophilic surface: 15.831
 
 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.