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NCID-ZINC01720556

 MMsINC code: MMs02345549
Type: Neutral
Formula: C15H15BrO
SMILES:   Brc1cc(ccc1)CCOCc1ccccc1
InChI:   InChI=1/C15H15BrO/c16-15-8-4-7-13(11-15)9-10-17-12-14-5-2-1-3-6-14/h1-8,11H,9-10,12H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.188 g/mol  logS: -4.42084  SlogP: 4.47477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340289  Sterimol/B1: 2.5528  Sterimol/B2: 3.59167  Sterimol/B3: 3.73248
  Sterimol/B4: 4.88259  Sterimol/L: 16.307 
 
 Surface and Volume Properties
  Accessible surface: 521.198  Positive charged surface: 262.626  Negative charged surface: 258.572  Volume: 261.375
  Hydrophobic surface: 510.115  Hydrophilic surface: 11.083
 
 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.