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CHEMBLOCK-ZINC00035210

 MMsINC code: MMs00487267
Type: Neutral
Formula: C12H12BrNO3
SMILES:   Brc1cc(C)c(N2CC(CC2=O)C(O)=O)cc1
InChI:   InChI=1/C12H12BrNO3/c1-7-4-9(13)2-3-10(7)14-6-8(12(16)17)5-11(14)15/h2-4,8H,5-6H2,1H3,(H,16,17)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=43.3737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.136 g/mol  logS: -2.51492  SlogP: 2.19502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11775  Sterimol/B1: 2.25576  Sterimol/B2: 3.59266  Sterimol/B3: 4.06575
  Sterimol/B4: 6.1708  Sterimol/L: 14.8967 
 
 Surface and Volume Properties
  Accessible surface: 461.498  Positive charged surface: 220.379  Negative charged surface: 241.119  Volume: 236.875
  Hydrophobic surface: 333.997  Hydrophilic surface: 127.501
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00487268
CHEMBLOCK-ZINC00035210