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CHEMBRIDGE-ZINC00149144

 MMsINC code: MMs00592065
Type: Neutral
Formula: C11H13BrO2
SMILES:   Brc1ccc(OC(=O)C(C)(C)C)cc1
InChI:   InChI=1/C11H13BrO2/c1-11(2,3)10(13)14-9-6-4-8(12)5-7-9/h4-7H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.4044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.127 g/mol  logS: -3.4341  SlogP: 3.4006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101093  Sterimol/B1: 2.29224  Sterimol/B2: 3.27645  Sterimol/B3: 4.05708
  Sterimol/B4: 4.81744  Sterimol/L: 13.678 
 
 Surface and Volume Properties
  Accessible surface: 437.434  Positive charged surface: 212.434  Negative charged surface: 225  Volume: 216
  Hydrophobic surface: 364.107  Hydrophilic surface: 73.327
 
 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.