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CHEMDIV-ZINC00033104

 MMsINC code: MMs00829405
Type: Neutral
Formula: C7H3BrClNO2
SMILES:   Brc1cc(Cl)cc2OC(=O)Nc12
InChI:   InChI=1/C7H3BrClNO2/c8-4-1-3(9)2-5-6(4)10-7(11)12-5/h1-2H,(H,10,11)

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Potential Energy
Epot(MMFF94)=25.3959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.463 g/mol  logS: -3.98704  SlogP: 3.0268  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.51793e-07  Sterimol/B1: 2.16476  Sterimol/B2: 2.16724  Sterimol/B3: 2.54759
  Sterimol/B4: 6.76298  Sterimol/L: 11.1533 
 
 Surface and Volume Properties
  Accessible surface: 352.018  Positive charged surface: 108.135  Negative charged surface: 243.883  Volume: 161.5
  Hydrophobic surface: 249.665  Hydrophilic surface: 102.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.