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PUBCHEM-ZINC05431155

 MMsINC code: MMs03267930
Type: Neutral
Formula: C7H10O5S
SMILES:   S(C(CC(=O)C)C(O)=O)CC(O)=O
InChI:   InChI=1/C7H10O5S/c1-4(8)2-5(7(11)12)13-3-6(9)10/h5H,2-3H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1

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Potential Energy
Epot(MMFF94)=25.8779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.218 g/mol  logS: -0.79473  SlogP: 0.2365  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0813426  Sterimol/B1: 2.23542  Sterimol/B2: 2.87663  Sterimol/B3: 3.11494
  Sterimol/B4: 6.20957  Sterimol/L: 12.3856 
 
 Surface and Volume Properties
  Accessible surface: 396.783  Positive charged surface: 229.404  Negative charged surface: 167.38  Volume: 171.5
  Hydrophobic surface: 160.453  Hydrophilic surface: 236.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03267931
PUBCHEM-ZINC05431155