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APOLLO-ZINC04280602

 MMsINC code: MMs00057976
Type: Neutral
Formula: C16H13BrO2
SMILES:   Brc1cc(\C=C\C(=O)c2cc(ccc2)C)c(O)cc1
InChI:   InChI=1/C16H13BrO2/c1-11-3-2-4-12(9-11)15(18)7-5-13-10-14(17)6-8-16(13)19/h2-10,19H,1H3/b7-5+

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Potential Energy
Epot(MMFF94)=75.3395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.182 g/mol  logS: -5.16587  SlogP: 4.35922  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00433118  Sterimol/B1: 2.18299  Sterimol/B2: 2.50888  Sterimol/B3: 3.46685
  Sterimol/B4: 6.49806  Sterimol/L: 15.8062 
 
 Surface and Volume Properties
  Accessible surface: 523.234  Positive charged surface: 225.47  Negative charged surface: 297.764  Volume: 270
  Hydrophobic surface: 444.101  Hydrophilic surface: 79.133
 
 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.