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NCID-ZINC05328604

 MMsINC code: MMs02451636
Type: Neutral
Formula: C23H24BrO3P
SMILES:   BrCCOP(OCC)(=O)C(c1ccccc1)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H24BrO3P/c1-2-26-28(25,27-19-18-24)23(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-17H,2,18-19H2,1H3/t28-/m0/s1

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Potential Energy
Epot(MMFF94)=142.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.32 g/mol  logS: -6.33582  SlogP: 5.8609  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.566739  Sterimol/B1: 2.89024  Sterimol/B2: 3.84653  Sterimol/B3: 7.30498
  Sterimol/B4: 9.05034  Sterimol/L: 12.1647 
 
 Surface and Volume Properties
  Accessible surface: 638.241  Positive charged surface: 358.033  Negative charged surface: 280.209  Volume: 404.875
  Hydrophobic surface: 527.533  Hydrophilic surface: 110.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.