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ENAMINE-ZINC03168024

 MMsINC code: MMs01293291
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)=87.4012 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: 0.0776088  Sterimol/B1: 2.09434  Sterimol/B2: 3.58866  Sterimol/B3: 4.4733
  Sterimol/B4: 7.16095  Sterimol/L: 16.2983 
 
 Surface and Volume Properties
  Accessible surface: 528.084  Positive charged surface: 227.138  Negative charged surface: 300.947  Volume: 281
  Hydrophobic surface: 482.584  Hydrophilic surface: 45.5
 
 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.