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PUBCHEM-ZINC00640486

 MMsINC code: MMs02718090
Type: Neutral
Formula: C12H16Br2O2
SMILES:   Brc1cc(Br)c(OC(C)C)cc1OC(C)C
InChI:   InChI=1/C12H16Br2O2/c1-7(2)15-11-6-12(16-8(3)4)10(14)5-9(11)13/h5-8H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.066 g/mol  logS: -4.97526  SlogP: 4.786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136993  Sterimol/B1: 2.15526  Sterimol/B2: 2.57144  Sterimol/B3: 4.72028
  Sterimol/B4: 7.36092  Sterimol/L: 11.859 
 
 Surface and Volume Properties
  Accessible surface: 501.626  Positive charged surface: 235.47  Negative charged surface: 266.156  Volume: 266.5
  Hydrophobic surface: 422.524  Hydrophilic surface: 79.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.