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ENAMINE-ZINC03223834

 MMsINC code: MMs01314973
Type: Neutral
Formula: C8H3BrFNO2
SMILES:   Brc1cc(F)cc2c1NC(=O)C2=O
InChI:   InChI=1/C8H3BrFNO2/c9-5-2-3(10)1-4-6(5)11-8(13)7(4)12/h1-2H,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=41.5178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.019 g/mol  logS: -3.42609  SlogP: 1.723  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.39967e-07  Sterimol/B1: 2.16441  Sterimol/B2: 2.16759  Sterimol/B3: 2.65638
  Sterimol/B4: 6.8402  Sterimol/L: 10.2495 
 
 Surface and Volume Properties
  Accessible surface: 347.665  Positive charged surface: 114.369  Negative charged surface: 233.296  Volume: 160.5
  Hydrophobic surface: 221.742  Hydrophilic surface: 125.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.