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IBS-ZINC02450092

 MMsINC code: MMs01868200
Type: Neutral
Formula: C11H15NO4S
SMILES:   s1c(ccc1CCCCC(O)=O)C(N)C(O)=O
InChI:   InChI=1/C11H15NO4S/c12-10(11(15)16)8-6-5-7(17-8)3-1-2-4-9(13)14/h5-6,10H,1-4,12H2,(H,13,14)(H,15,16)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=32.4469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.31 g/mol  logS: -1.32156  SlogP: 1.72537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0511119  Sterimol/B1: 2.3075  Sterimol/B2: 2.54403  Sterimol/B3: 4.07866
  Sterimol/B4: 5.49239  Sterimol/L: 16.4434 
 
 Surface and Volume Properties
  Accessible surface: 488.365  Positive charged surface: 303.65  Negative charged surface: 184.715  Volume: 230.375
  Hydrophobic surface: 246.585  Hydrophilic surface: 241.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs01868201
IBS-ZINC02450092