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APOLLO-ZINC04280606

 MMsINC code: MMs00057979
Type: Neutral
Formula: C15H11BrO2
SMILES:   Brc1cc(\C=C\C(=O)c2ccccc2)c(O)cc1
InChI:   InChI=1/C15H11BrO2/c16-13-7-9-15(18)12(10-13)6-8-14(17)11-4-2-1-3-5-11/h1-10,18H/b8-6+

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Potential Energy
Epot(MMFF94)=72.7444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.155 g/mol  logS: -4.69195  SlogP: 4.0508  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00163715  Sterimol/B1: 2.18776  Sterimol/B2: 2.2284  Sterimol/B3: 4.9758
  Sterimol/B4: 5.00044  Sterimol/L: 14.6599 
 
 Surface and Volume Properties
  Accessible surface: 499.464  Positive charged surface: 202.906  Negative charged surface: 296.558  Volume: 252.5
  Hydrophobic surface: 419.035  Hydrophilic surface: 80.429
 
 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.