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PUBCHEM-ZINC05459632

 MMsINC code: MMs03276158
Type: Neutral
Formula: C16H23NO4S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(O)=O)c1NC(=O)CCCCC
InChI:   InChI=1/C16H23NO4S/c1-4-5-6-7-12(18)17-14-13(15(19)20)10-8-16(2,3)21-9-11(10)22-14/h4-9H2,1-3H3,(H,17,18)(H,19,20)

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Potential Energy
Epot(MMFF94)=66.3325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.429 g/mol  logS: -4.38358  SlogP: 4.08277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278688  Sterimol/B1: 3.14238  Sterimol/B2: 3.43359  Sterimol/B3: 3.93617
  Sterimol/B4: 5.91538  Sterimol/L: 19.1593 
 
 Surface and Volume Properties
  Accessible surface: 592.149  Positive charged surface: 402.86  Negative charged surface: 189.289  Volume: 308.375
  Hydrophobic surface: 387.518  Hydrophilic surface: 204.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03276159
PUBCHEM-ZINC05459632