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NCID-ZINC01596303

MMsINC code: MMs02250369

Type: Neutral
Formula: C12H15BrO2
SMILES:   Brc1cc(ccc1OC(=O)C)C(C)(C)C
InChI:   InChI=1/C12H15BrO2/c1-8(14)15-11-6-5-9(7-10(11)13)12(2,3)4/h5-7H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.5408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.154 g/mol  logS: -4.84837  SlogP: 3.6719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862992  Sterimol/B1: 3.51299  Sterimol/B2: 3.55091  Sterimol/B3: 3.68786
  Sterimol/B4: 5.07345  Sterimol/L: 13.0771 
 
 Surface and Volume Properties
  Accessible surface: 449.173  Positive charged surface: 235.468  Negative charged surface: 213.705  Volume: 231.125
  Hydrophobic surface: 364.759  Hydrophilic surface: 84.414
 
 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.