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CHEMDIV-ZINC01773976

 MMsINC code: MMs00868002
Type: Neutral
Formula: C16H25NO4S
SMILES:   S(=O)(=O)(NCCCCCC(O)=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C16H25NO4S/c1-16(2,3)13-8-10-14(11-9-13)22(20,21)17-12-6-4-5-7-15(18)19/h8-11,17H,4-7,12H2,1-3H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=24.232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.445 g/mol  logS: -3.72551  SlogP: 2.9074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058477  Sterimol/B1: 3.56761  Sterimol/B2: 3.87601  Sterimol/B3: 3.93848
  Sterimol/B4: 6.41759  Sterimol/L: 18.5209 
 
 Surface and Volume Properties
  Accessible surface: 604.909  Positive charged surface: 382.534  Negative charged surface: 222.374  Volume: 313.75
  Hydrophobic surface: 368.153  Hydrophilic surface: 236.756
 
 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


MMs00868003
CHEMDIV-ZINC01773976