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PUBCHEM-ZINC03078540

 MMsINC code: MMs02990686
Type: Neutral
Formula: C18H26NO6PS
SMILES:   S(=O)(=O)(NC1(P(OCCC)(OCCC)=O)C=CC(=O)c2c1cccc2)CC
InChI:   InChI=1/C18H26NO6PS/c1-4-13-24-26(21,25-14-5-2)18(19-27(22,23)6-3)12-11-17(20)15-9-7-8-10-16(15)18/h7-12,19H,4-6,13-14H2,1-3H3/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=78.7565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.447 g/mol  logS: -3.58844  SlogP: 2.8188  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.140427  Sterimol/B1: 2.45137  Sterimol/B2: 4.09129  Sterimol/B3: 5.43596
  Sterimol/B4: 9.01598  Sterimol/L: 14.9129 
 
 Surface and Volume Properties
  Accessible surface: 646.945  Positive charged surface: 410.326  Negative charged surface: 236.618  Volume: 369.5
  Hydrophobic surface: 454.352  Hydrophilic surface: 192.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.