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CHEMBRIDGE-ZINC04832844

 MMsINC code: MMs00795239
Type: Ionized
Formula: C18H11BrNO3-
SMILES:   Brc1c2c(ccc1)c(ccc2)C(=O)Nc1ccccc1C(=O)[O-]
InChI:   InChI=1/C18H12BrNO3/c19-15-9-4-6-11-12(15)7-3-8-13(11)17(21)20-16-10-2-1-5-14(16)18(22)23/h1-10H,(H,20,21)(H,22,23)/p-1

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Potential Energy
Epot(MMFF94)=62.8772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.194 g/mol  logS: -6.55299  SlogP: 3.2181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597896  Sterimol/B1: 3.27972  Sterimol/B2: 3.64142  Sterimol/B3: 4.0575
  Sterimol/B4: 5.73296  Sterimol/L: 16.3411 
 
 Surface and Volume Properties
  Accessible surface: 536.835  Positive charged surface: 210.816  Negative charged surface: 315.167  Volume: 299.25
  Hydrophobic surface: 438.237  Hydrophilic surface: 98.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs00795238
CHEMBRIDGE-ZINC04832844