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PUBCHEM-ZINC01052679

 MMsINC code: MMs02761513
Type: Neutral
Formula: C13H23NO6S
SMILES:   S=C(OC1CCCCC1)NC1OC(CO)C(O)C(O)C1O
InChI:   InChI=1/C13H23NO6S/c15-6-8-9(16)10(17)11(18)12(20-8)14-13(21)19-7-4-2-1-3-5-7/h7-12,15-18H,1-6H2,(H,14,21)/t8-,9-,10+,11+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=86.974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.394 g/mol  logS: -1.90808  SlogP: -0.9899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0829492  Sterimol/B1: 3.27442  Sterimol/B2: 4.82585  Sterimol/B3: 4.93342
  Sterimol/B4: 5.2025  Sterimol/L: 14.7625 
 
 Surface and Volume Properties
  Accessible surface: 550.029  Positive charged surface: 393.396  Negative charged surface: 156.633  Volume: 287.5
  Hydrophobic surface: 301.059  Hydrophilic surface: 248.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.