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PUBCHEM-ZINC02582470

 MMsINC code: MMs02904312
Type: Neutral
Formula: C8H7BrFNO2
SMILES:   Brc1cc(ccc1F)C(N)C(O)=O
InChI:   InChI=1/C8H7BrFNO2/c9-5-3-4(1-2-6(5)10)7(11)8(12)13/h1-3,7H,11H2,(H,12,13)/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=47.6385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.051 g/mol  logS: -2.43101  SlogP: 1.7681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219402  Sterimol/B1: 2.41726  Sterimol/B2: 2.82316  Sterimol/B3: 3.90735
  Sterimol/B4: 5.93165  Sterimol/L: 9.99961 
 
 Surface and Volume Properties
  Accessible surface: 376.829  Positive charged surface: 159.644  Negative charged surface: 217.185  Volume: 174.75
  Hydrophobic surface: 231.676  Hydrophilic surface: 145.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02904313
PUBCHEM-ZINC02582470