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NCID-ZINC04946621

 MMsINC code: MMs02418275
Type: Neutral
Formula: C22H39O3P
SMILES:   P(OCC(CCCC)CC)(OCC(CCCC)CC)(=O)c1ccccc1
InChI:   InChI=1/C22H39O3P/c1-5-9-14-20(7-3)18-24-26(23,22-16-12-11-13-17-22)25-19-21(8-4)15-10-6-2/h11-13,16-17,20-21H,5-10,14-15,18-19H2,1-4H3/t20-,21-/m0/s1

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Potential Energy
Epot(MMFF94)=45.656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.525 g/mol  logS: -7.0185  SlogP: 5.9008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201699  Sterimol/B1: 2.4262  Sterimol/B2: 4.38905  Sterimol/B3: 6.12097
  Sterimol/B4: 12.3771  Sterimol/L: 15.5599 
 
 Surface and Volume Properties
  Accessible surface: 747.382  Positive charged surface: 509.775  Negative charged surface: 237.607  Volume: 415.125
  Hydrophobic surface: 627.52  Hydrophilic surface: 119.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.