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CHEMBLOCK-ZINC00969217

 MMsINC code: MMs00509644
Type: Neutral
Formula: C8H11NO3S
SMILES:   S1CC(N2C1(CCC2=O)C)C(O)=O
InChI:   InChI=1/C8H11NO3S/c1-8-3-2-6(10)9(8)5(4-13-8)7(11)12/h5H,2-4H2,1H3,(H,11,12)/t5-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=41.0561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.246 g/mol  logS: -1.40938  SlogP: 0.525  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189785  Sterimol/B1: 2.26096  Sterimol/B2: 2.56143  Sterimol/B3: 4.38798
  Sterimol/B4: 5.68109  Sterimol/L: 9.9633 
 
 Surface and Volume Properties
  Accessible surface: 357.861  Positive charged surface: 212.939  Negative charged surface: 144.922  Volume: 172.75
  Hydrophobic surface: 183.251  Hydrophilic surface: 174.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00509645
CHEMBLOCK-ZINC00969217