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PUBCHEM-ZINC04628809

 MMsINC code: MMs03143086
Type: Neutral
Formula: C17H23NO5S
SMILES:   s1c2CC(CCc2c(C(OC)=O)c1NC(=O)CCCC(O)=O)CC
InChI:   InChI=1/C17H23NO5S/c1-3-10-7-8-11-12(9-10)24-16(15(11)17(22)23-2)18-13(19)5-4-6-14(20)21/h10H,3-9H2,1-2H3,(H,18,19)(H,20,21)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=54.5754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.439 g/mol  logS: -4.01441  SlogP: 3.24294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240335  Sterimol/B1: 2.05779  Sterimol/B2: 2.87457  Sterimol/B3: 3.48676
  Sterimol/B4: 10.0853  Sterimol/L: 18.4201 
 
 Surface and Volume Properties
  Accessible surface: 623.823  Positive charged surface: 435.492  Negative charged surface: 188.331  Volume: 326.5
  Hydrophobic surface: 434.548  Hydrophilic surface: 189.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03143087
PUBCHEM-ZINC04628809