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NCID-ZINC01760699

 MMsINC code: MMs02367118
Type: Neutral
Formula: C11H20O5S
SMILES:   S(O)(=O)(=O)C(CCCCCCCC(O)=O)C=C
InChI:   InChI=1/C11H20O5S/c1-2-10(17(14,15)16)8-6-4-3-5-7-9-11(12)13/h2,10H,1,3-9H2,(H,12,13)(H,14,15,16)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=40.1422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.342 g/mol  logS: -2.13605  SlogP: 1.6784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032913  Sterimol/B1: 2.89501  Sterimol/B2: 3.02817  Sterimol/B3: 3.57055
  Sterimol/B4: 4.78532  Sterimol/L: 17.7209 
 
 Surface and Volume Properties
  Accessible surface: 503.479  Positive charged surface: 320.538  Negative charged surface: 182.941  Volume: 243.5
  Hydrophobic surface: 264.938  Hydrophilic surface: 238.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02367119
NCID-ZINC01760699