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PHARMEK-ZINC01847889

 MMsINC code: MMs02623064
Type: Neutral
Formula: C20H20NO3P
SMILES:   P(Oc1ccccc1)(Oc1ccccc1)(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C20H20NO3P/c1-2-17-13-15-18(16-14-17)21-25(22,23-19-9-5-3-6-10-19)24-20-11-7-4-8-12-20/h3-16H,2H2,1H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=61.0408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.358 g/mol  logS: -5.52583  SlogP: 4.85677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109039  Sterimol/B1: 3.11119  Sterimol/B2: 4.57103  Sterimol/B3: 6.40311
  Sterimol/B4: 7.74071  Sterimol/L: 15.1378 
 
 Surface and Volume Properties
  Accessible surface: 609.892  Positive charged surface: 350.735  Negative charged surface: 259.157  Volume: 340.375
  Hydrophobic surface: 540.81  Hydrophilic surface: 69.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.