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CHEMBRIDGE-ZINC04952020

 MMsINC code: MMs00813995
Type: Neutral
Formula: C16H12BrNO4
SMILES:   Brc1c2c3c(cc1)C(=O)N(CCCC(O)=O)C(=O)c3ccc2
InChI:   InChI=1/C16H12BrNO4/c17-12-7-6-11-14-9(12)3-1-4-10(14)15(21)18(16(11)22)8-2-5-13(19)20/h1,3-4,6-7H,2,5,8H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=41.8285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.179 g/mol  logS: -4.98253  SlogP: 3.0631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0561767  Sterimol/B1: 2.43388  Sterimol/B2: 3.49755  Sterimol/B3: 3.55156
  Sterimol/B4: 7.24572  Sterimol/L: 16.5055 
 
 Surface and Volume Properties
  Accessible surface: 520.232  Positive charged surface: 246.893  Negative charged surface: 262.269  Volume: 282.75
  Hydrophobic surface: 360.657  Hydrophilic surface: 159.575
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00813996
CHEMBRIDGE-ZINC04952020