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PUBCHEM-ZINC05167410

 MMsINC code: MMs03219637
Type: Neutral
Formula: C11H19NO4S
SMILES:   S(CC(NC(=O)C)C(O)=O)C1CCCCC1O
InChI:   InChI=1/C11H19NO4S/c1-7(13)12-8(11(15)16)6-17-10-5-3-2-4-9(10)14/h8-10,14H,2-6H2,1H3,(H,12,13)(H,15,16)/t8-,9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=40.6499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.342 g/mol  logS: -1.51157  SlogP: 0.6124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985309  Sterimol/B1: 2.2014  Sterimol/B2: 3.2721  Sterimol/B3: 4.22647
  Sterimol/B4: 7.60207  Sterimol/L: 13.2951 
 
 Surface and Volume Properties
  Accessible surface: 486.988  Positive charged surface: 331.078  Negative charged surface: 155.911  Volume: 242.875
  Hydrophobic surface: 298.454  Hydrophilic surface: 188.534
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03219638
PUBCHEM-ZINC05167410