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IBS-ZINC02320465

 MMsINC code: MMs01831602
Type: Neutral
Formula: C17H16BrO3P
SMILES:   Brc1ccc(cc1)C(P(OCC)(=O)C#Cc1ccccc1)O
InChI:   InChI=1/C17H16BrO3P/c1-2-21-22(20,13-12-14-6-4-3-5-7-14)17(19)15-8-10-16(18)11-9-15/h3-11,17,19H,2H2,1H3/t17-,22-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.19 g/mol  logS: -4.97261  SlogP: 3.78911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489336  Sterimol/B1: 2.35531  Sterimol/B2: 3.40944  Sterimol/B3: 3.76392
  Sterimol/B4: 8.18572  Sterimol/L: 18.7839 
 
 Surface and Volume Properties
  Accessible surface: 615.45  Positive charged surface: 295.336  Negative charged surface: 320.114  Volume: 322
  Hydrophobic surface: 522.39  Hydrophilic surface: 93.06
 
 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.