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PUBCHEM-ZINC06202581

 MMsINC code: MMs03610158
Type: Neutral
Formula: C19H16BrFO3
SMILES:   BrC12C(CC=C(C=C)C1c1cccc(F)c1O)C(=O)C(=CC2=O)C
InChI:   InChI=1/C19H16BrFO3/c1-3-11-7-8-13-17(23)10(2)9-15(22)19(13,20)16(11)12-5-4-6-14(21)18(12)24/h3-7,9,13,16,24H,1,8H2,2H3/t13-,16+,19+/m0/s1

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Potential Energy
Epot(MMFF94)=116.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.236 g/mol  logS: -5.08112  SlogP: 4.3989  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.214367  Sterimol/B1: 3.23742  Sterimol/B2: 3.75437  Sterimol/B3: 4.70164
  Sterimol/B4: 6.08607  Sterimol/L: 12.7441 
 
 Surface and Volume Properties
  Accessible surface: 518.051  Positive charged surface: 270.898  Negative charged surface: 247.153  Volume: 316.25
  Hydrophobic surface: 362.464  Hydrophilic surface: 155.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.