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CHEMBRIDGE-ZINC02826217

 MMsINC code: MMs00721181
Type: Neutral
Formula: C16H13BrO
SMILES:   Brc1ccc(cc1)C#Cc1ccc(OCC)cc1
InChI:   InChI=1/C16H13BrO/c1-2-18-16-11-7-14(8-12-16)4-3-13-5-9-15(17)10-6-13/h5-12H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.183 g/mol  logS: -5.52256  SlogP: 4.24761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00468025  Sterimol/B1: 2.37555  Sterimol/B2: 2.37586  Sterimol/B3: 3.64191
  Sterimol/B4: 4.37271  Sterimol/L: 19.2582 
 
 Surface and Volume Properties
  Accessible surface: 546.172  Positive charged surface: 262.358  Negative charged surface: 283.813  Volume: 266.875
  Hydrophobic surface: 515.816  Hydrophilic surface: 30.356
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.