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CHEMBRIDGE-ZINC04750236

 MMsINC code: MMs00783711
Type: Neutral
Formula: C15H16BrNO4
SMILES:   Brc1ccccc1CNC(=O)C1C2OC(CC2)C1C(O)=O
InChI:   InChI=1/C15H16BrNO4/c16-9-4-2-1-3-8(9)7-17-14(18)12-10-5-6-11(21-10)13(12)15(19)20/h1-4,10-13H,5-7H2,(H,17,18)(H,19,20)/t10-,11+,12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=44.9692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.2 g/mol  logS: -2.97406  SlogP: 2.2099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827728  Sterimol/B1: 2.87609  Sterimol/B2: 3.59018  Sterimol/B3: 4.36928
  Sterimol/B4: 6.10938  Sterimol/L: 14.9547 
 
 Surface and Volume Properties
  Accessible surface: 516.274  Positive charged surface: 283.336  Negative charged surface: 232.938  Volume: 282
  Hydrophobic surface: 391.841  Hydrophilic surface: 124.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs00783712
CHEMBRIDGE-ZINC04750236