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PUBCHEM-ZINC04695631

 MMsINC code: MMs03158454
Type: Neutral
Formula: C14H9BrFNO3
SMILES:   Brc1cc(C(O)=O)c(NC(=O)c2ccccc2F)cc1
InChI:   InChI=1/C14H9BrFNO3/c15-8-5-6-12(10(7-8)14(19)20)17-13(18)9-3-1-2-4-11(9)16/h1-7H,(H,17,18)(H,19,20)

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Potential Energy
Epot(MMFF94)=65.8091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.132 g/mol  logS: -4.70964  SlogP: 3.5387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018644  Sterimol/B1: 2.10128  Sterimol/B2: 2.97264  Sterimol/B3: 4.03111
  Sterimol/B4: 5.67899  Sterimol/L: 15.5803 
 
 Surface and Volume Properties
  Accessible surface: 486.302  Positive charged surface: 208.49  Negative charged surface: 277.812  Volume: 253.5
  Hydrophobic surface: 376.66  Hydrophilic surface: 109.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03158455
PUBCHEM-ZINC04695631