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PUBCHEM-ZINC06616975

 MMsINC code: MMs03822285
Type: Neutral
Formula: C15H21NO4S
SMILES:   S(=O)(=O)(N1CCCC1C(OC)=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C15H21NO4S/c1-11(2)12-6-8-13(9-7-12)21(18,19)16-10-4-5-14(16)15(17)20-3/h6-9,11,14H,4-5,10H2,1-3H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=55.8258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.402 g/mol  logS: -3.76335  SlogP: 2.1361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987998  Sterimol/B1: 3.67796  Sterimol/B2: 4.21111  Sterimol/B3: 4.21678
  Sterimol/B4: 5.8591  Sterimol/L: 15.8003 
 
 Surface and Volume Properties
  Accessible surface: 550.138  Positive charged surface: 376.401  Negative charged surface: 173.737  Volume: 292.125
  Hydrophobic surface: 435.886  Hydrophilic surface: 114.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.