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PUBCHEM-ZINC02016247

 MMsINC code: MMs02852351
Type: Neutral
Formula: C12H17BrO
SMILES:   BrCC(OC(CC)C)c1ccccc1
InChI:   InChI=1/C12H17BrO/c1-3-10(2)14-12(9-13)11-7-5-4-6-8-11/h4-8,10,12H,3,9H2,1-2H3/t10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.171 g/mol  logS: -3.4508  SlogP: 4.0332  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.223597  Sterimol/B1: 2.41462  Sterimol/B2: 3.4822  Sterimol/B3: 3.72801
  Sterimol/B4: 8.11645  Sterimol/L: 11.0086 
 
 Surface and Volume Properties
  Accessible surface: 439.751  Positive charged surface: 247.53  Negative charged surface: 192.221  Volume: 234.25
  Hydrophobic surface: 323.68  Hydrophilic surface: 116.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.