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PUBCHEM-ZINC05712132

 MMsINC code: MMs03355607
Type: Neutral
Formula: C9H18O3S
SMILES:   S(=O)(CCCCCC)CCC(O)=O
InChI:   InChI=1/C9H18O3S/c1-2-3-4-5-7-13(12)8-6-9(10)11/h2-8H2,1H3,(H,10,11)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=-3.12611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 206.306 g/mol  logS: -1.80359  SlogP: 1.7901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256823  Sterimol/B1: 2.58251  Sterimol/B2: 2.65031  Sterimol/B3: 3.37627
  Sterimol/B4: 3.44013  Sterimol/L: 17.2203 
 
 Surface and Volume Properties
  Accessible surface: 454.124  Positive charged surface: 332.309  Negative charged surface: 121.815  Volume: 206.5
  Hydrophobic surface: 304.382  Hydrophilic surface: 149.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03355608
PUBCHEM-ZINC05712132