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ASINEX-ZINC02027905

 MMsINC code: MMs00260916
Type: Neutral
Formula: C16H13BrO3
SMILES:   BrCCOC1(OC(=O)c2c1cccc2)c1ccccc1
InChI:   InChI=1/C16H13BrO3/c17-10-11-19-16(12-6-2-1-3-7-12)14-9-5-4-8-13(14)15(18)20-16/h1-9H,10-11H2/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=60.9234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.181 g/mol  logS: -4.94904  SlogP: 3.7811  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.316925  Sterimol/B1: 2.3329  Sterimol/B2: 4.13552  Sterimol/B3: 5.02365
  Sterimol/B4: 9.8082  Sterimol/L: 11.4138 
 
 Surface and Volume Properties
  Accessible surface: 508.879  Positive charged surface: 239.355  Negative charged surface: 269.524  Volume: 276.5
  Hydrophobic surface: 367.502  Hydrophilic surface: 141.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.