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IBS-ZINC01310226

 MMsINC code: MMs01767012
Type: Neutral
Formula: C16H14BrO3P
SMILES:   Brc1ccc(cc1)C(P(OC)(=O)C#Cc1ccccc1)O
InChI:   InChI=1/C16H14BrO3P/c1-20-21(19,12-11-13-5-3-2-4-6-13)16(18)14-7-9-15(17)10-8-14/h2-10,16,18H,1H3/t16-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=80.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.163 g/mol  logS: -4.6454  SlogP: 3.39901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568793  Sterimol/B1: 2.40078  Sterimol/B2: 2.75979  Sterimol/B3: 4.7083
  Sterimol/B4: 6.88641  Sterimol/L: 18.776 
 
 Surface and Volume Properties
  Accessible surface: 591.075  Positive charged surface: 285.494  Negative charged surface: 305.581  Volume: 304.75
  Hydrophobic surface: 521.545  Hydrophilic surface: 69.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.