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PUBCHEM-ZINC02762678

 MMsINC code: MMs02918985
Type: Neutral
Formula: C17H23NO5S
SMILES:   s1c2CC(CCc2c(C(OCC)=O)c1NC(=O)CCCC(O)=O)C
InChI:   InChI=1/C17H23NO5S/c1-3-23-17(22)15-11-8-7-10(2)9-12(11)24-16(15)18-13(19)5-4-6-14(20)21/h10H,3-9H2,1-2H3,(H,18,19)(H,20,21)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=50.3666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.439 g/mol  logS: -3.8264  SlogP: 3.24294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363565  Sterimol/B1: 2.09208  Sterimol/B2: 2.53206  Sterimol/B3: 4.73685
  Sterimol/B4: 10.328  Sterimol/L: 18.4693 
 
 Surface and Volume Properties
  Accessible surface: 633.967  Positive charged surface: 435.637  Negative charged surface: 198.331  Volume: 327.25
  Hydrophobic surface: 426.302  Hydrophilic surface: 207.665
 
 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


MMs02918986
PUBCHEM-ZINC02762678