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PUBCHEM-ZINC05333383

 MMsINC code: MMs03242586
Type: Neutral
Formula: C16H21NO7S
SMILES:   s1c(C(OCC)=O)c(C)c(C(OCC)=O)c1NC(=O)CCCC(O)=O
InChI:   InChI=1/C16H21NO7S/c1-4-23-15(21)12-9(3)13(16(22)24-5-2)25-14(12)17-10(18)7-6-8-11(19)20/h4-8H2,1-3H3,(H,17,18)(H,19,20)

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Potential Energy
Epot(MMFF94)=58.1361 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.41 g/mol  logS: -3.2447  SlogP: 2.60332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393639  Sterimol/B1: 2.09499  Sterimol/B2: 2.53176  Sterimol/B3: 4.91609
  Sterimol/B4: 12.7072  Sterimol/L: 16.6848 
 
 Surface and Volume Properties
  Accessible surface: 669.393  Positive charged surface: 435.162  Negative charged surface: 234.231  Volume: 331.5
  Hydrophobic surface: 424.171  Hydrophilic surface: 245.222
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03242587
PUBCHEM-ZINC05333383