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PUBCHEM-ZINC05914395

 MMsINC code: MMs03442240
Type: Ionized
Formula: C7H9O5S-
SMILES:   S(=O)(=O)([O-])CCCC#CC(OC)=O
InChI:   InChI=1/C7H10O5S/c1-12-7(8)5-3-2-4-6-13(9,10)11/h2,4,6H2,1H3,(H,9,10,11)/p-1

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Potential Energy
Epot(MMFF94)=8.14903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.21 g/mol  logS: -1.10271  SlogP: -0.511792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311781  Sterimol/B1: 3.04146  Sterimol/B2: 3.04608  Sterimol/B3: 3.05698
  Sterimol/B4: 3.51304  Sterimol/L: 14.9983 
 
 Surface and Volume Properties
  Accessible surface: 410.553  Positive charged surface: 214.559  Negative charged surface: 195.993  Volume: 170.25
  Hydrophobic surface: 223.397  Hydrophilic surface: 187.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  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:


MMs03442239
PUBCHEM-ZINC05914395