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ENAMINE-ZINC05257159

 MMsINC code: MMs01602555
Type: Neutral
Formula: C17H13BrO2
SMILES:   Brc1ccc(cc1)C(=O)\C(=C/C(=O)c1ccccc1)\C
InChI:   InChI=1/C17H13BrO2/c1-12(11-16(19)13-5-3-2-4-6-13)17(20)14-7-9-15(18)10-8-14/h2-11H,1H3/b12-11+

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Potential Energy
Epot(MMFF94)=85.9341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.193 g/mol  logS: -5.4022  SlogP: 4.461  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0927474  Sterimol/B1: 1.97778  Sterimol/B2: 3.33304  Sterimol/B3: 5.55943
  Sterimol/B4: 6.53688  Sterimol/L: 16.4527 
 
 Surface and Volume Properties
  Accessible surface: 529.569  Positive charged surface: 221.884  Negative charged surface: 307.685  Volume: 282
  Hydrophobic surface: 473.803  Hydrophilic surface: 55.766
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.