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CHEMBRIDGE-ZINC01018809

 MMsINC code: MMs00652159
Type: Neutral
Formula: C15H16BrO3P
SMILES:   Brc1ccc(cc1)C(P(OCC)(=O)c1ccccc1)O
InChI:   InChI=1/C15H16BrO3P/c1-2-19-20(18,14-6-4-3-5-7-14)15(17)12-8-10-13(16)11-9-12/h3-11,15,17H,2H2,1H3/t15-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=73.4614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.168 g/mol  logS: -4.04437  SlogP: 3.1054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.314676  Sterimol/B1: 2.77399  Sterimol/B2: 2.96434  Sterimol/B3: 6.03029
  Sterimol/B4: 9.05231  Sterimol/L: 12.4329 
 
 Surface and Volume Properties
  Accessible surface: 522.124  Positive charged surface: 252.652  Negative charged surface: 269.472  Volume: 295.625
  Hydrophobic surface: 436.45  Hydrophilic surface: 85.674
 
 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.