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NCID-ZINC01758064

 MMsINC code: MMs02365763
Type: Ionized
Formula: C8H13O5S-
SMILES:   S(=O)(=O)(CC(=O)C(C)(C)C)CC(=O)[O-]
InChI:   InChI=1/C8H14O5S/c1-8(2,3)6(9)4-14(12,13)5-7(10)11/h4-5H2,1-3H3,(H,10,11)/p-1

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Potential Energy
Epot(MMFF94)=-0.697092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.253 g/mol  logS: -0.90202  SlogP: -1.2337  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.161024  Sterimol/B1: 2.75539  Sterimol/B2: 3.35902  Sterimol/B3: 3.60526
  Sterimol/B4: 4.4407  Sterimol/L: 12.4685 
 
 Surface and Volume Properties
  Accessible surface: 395.401  Positive charged surface: 203.168  Negative charged surface: 192.234  Volume: 189.625
  Hydrophobic surface: 186.878  Hydrophilic surface: 208.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs02365762
NCID-ZINC01758064