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NCID-ZINC05572891

 MMsINC code: MMs02476480
Type: Neutral
Formula: C11H13BrO
SMILES:   Brc1ccc(cc1)C(O)(C)C1CC1
InChI:   InChI=1/C11H13BrO/c1-11(13,8-2-3-8)9-4-6-10(12)7-5-9/h4-8,13H,2-3H2,1H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.128 g/mol  logS: -3.20221  SlogP: 3.3781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227497  Sterimol/B1: 2.36826  Sterimol/B2: 2.55228  Sterimol/B3: 4.46115
  Sterimol/B4: 5.61278  Sterimol/L: 12.5898 
 
 Surface and Volume Properties
  Accessible surface: 408.721  Positive charged surface: 195.936  Negative charged surface: 212.785  Volume: 205.5
  Hydrophobic surface: 330.163  Hydrophilic surface: 78.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.