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ENAMINE-ZINC05156269

 MMsINC code: MMs01593165
Type: Neutral
Formula: C15H10BrFO2
SMILES:   Brc1cc(ccc1F)\C=C\C(=O)c1cc(O)ccc1
InChI:   InChI=1/C15H10BrFO2/c16-13-8-10(4-6-14(13)17)5-7-15(19)11-2-1-3-12(18)9-11/h1-9,18H/b7-5+

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Potential Energy
Epot(MMFF94)=66.1331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.145 g/mol  logS: -4.98693  SlogP: 4.1899  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00157145  Sterimol/B1: 2.14271  Sterimol/B2: 2.2855  Sterimol/B3: 3.76321
  Sterimol/B4: 5.89566  Sterimol/L: 15.5353 
 
 Surface and Volume Properties
  Accessible surface: 505.999  Positive charged surface: 194.378  Negative charged surface: 311.621  Volume: 255.125
  Hydrophobic surface: 419.513  Hydrophilic surface: 86.486
 
 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.