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NCID-ZINC01765844

 MMsINC code: MMs02369657
Type: Neutral
Formula: C10H13BrO
SMILES:   Brc1ccc(cc1)CC(O)(C)C
InChI:   InChI=1/C10H13BrO/c1-10(2,12)7-8-3-5-9(11)6-4-8/h3-6,12H,7H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.5734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.117 g/mol  logS: -2.96218  SlogP: 2.76247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146971  Sterimol/B1: 2.97855  Sterimol/B2: 3.51175  Sterimol/B3: 3.59311
  Sterimol/B4: 3.80004  Sterimol/L: 12.558 
 
 Surface and Volume Properties
  Accessible surface: 394.454  Positive charged surface: 197.345  Negative charged surface: 197.109  Volume: 197
  Hydrophobic surface: 325.581  Hydrophilic surface: 68.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.