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IBS-ZINC02263893

 MMsINC code: MMs01818310
Type: Neutral
Formula: C19H28BrO4P
SMILES:   Brc1ccc(cc1)C(P(OC1CCCCC1)(OC1CCCCC1)=O)O
InChI:   InChI=1/C19H28BrO4P/c20-16-13-11-15(12-14-16)19(21)25(22,23-17-7-3-1-4-8-17)24-18-9-5-2-6-10-18/h11-14,17-19,21H,1-10H2/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=69.5265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.307 g/mol  logS: -5.09014  SlogP: 5.357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12523  Sterimol/B1: 2.3533  Sterimol/B2: 4.78653  Sterimol/B3: 4.82767
  Sterimol/B4: 6.84643  Sterimol/L: 16.9257 
 
 Surface and Volume Properties
  Accessible surface: 636.162  Positive charged surface: 386.685  Negative charged surface: 249.477  Volume: 373.875
  Hydrophobic surface: 577.943  Hydrophilic surface: 58.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.