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PUBCHEM-ZINC03748637

 MMsINC code: MMs03069079
Type: Neutral
Formula: C13H14BrNO2
SMILES:   Brc1cc(cc2c1[nH]c(C)c2CC(O)=O)CC
InChI:   InChI=1/C13H14BrNO2/c1-3-8-4-10-9(6-12(16)17)7(2)15-13(10)11(14)5-8/h4-5,15H,3,6H2,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=31.4837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.164 g/mol  logS: -4.09857  SlogP: 3.42826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847546  Sterimol/B1: 2.20418  Sterimol/B2: 4.16197  Sterimol/B3: 4.35129
  Sterimol/B4: 7.11515  Sterimol/L: 12.2117 
 
 Surface and Volume Properties
  Accessible surface: 481.765  Positive charged surface: 250.4  Negative charged surface: 226.856  Volume: 245.5
  Hydrophobic surface: 350.427  Hydrophilic surface: 131.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03069080
PUBCHEM-ZINC03748637