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CHEMBRIDGE-ZINC04819693

 MMsINC code: MMs00791709
Type: Ionized
Formula: C14H8BrClNO3-
SMILES:   Brc1cc(C(=O)[O-])c(NC(=O)c2ccc(Cl)cc2)cc1
InChI:   InChI=1/C14H9BrClNO3/c15-9-3-6-12(11(7-9)14(19)20)17-13(18)8-1-4-10(16)5-2-8/h1-7H,(H,17,18)(H,19,20)/p-1

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Potential Energy
Epot(MMFF94)=37.0347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.579 g/mol  logS: -5.4094  SlogP: 2.7183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0140911  Sterimol/B1: 2.1409  Sterimol/B2: 2.62091  Sterimol/B3: 2.98286
  Sterimol/B4: 6.49031  Sterimol/L: 16.9846 
 
 Surface and Volume Properties
  Accessible surface: 503.614  Positive charged surface: 163.567  Negative charged surface: 340.047  Volume: 266.125
  Hydrophobic surface: 397.911  Hydrophilic surface: 105.703
 
 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:


MMs00791708
CHEMBRIDGE-ZINC04819693