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NCID-ZINC05080669

 MMsINC code: MMs02437255
Type: Neutral
Formula: C11H18O5S
SMILES:   S(OC1CCC2CC1(CCC2)C(O)=O)(=O)(=O)C
InChI:   InChI=1/C11H18O5S/c1-17(14,15)16-9-5-4-8-3-2-6-11(9,7-8)10(12)13/h8-9H,2-7H2,1H3,(H,12,13)/t8-,9+,11+/m1/s1

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Potential Energy
Epot(MMFF94)=52.6635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.326 g/mol  logS: -2.10813  SlogP: 1.3862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.269023  Sterimol/B1: 3.38758  Sterimol/B2: 4.0868  Sterimol/B3: 4.12969
  Sterimol/B4: 5.2514  Sterimol/L: 11.2965 
 
 Surface and Volume Properties
  Accessible surface: 410.954  Positive charged surface: 272.754  Negative charged surface: 138.201  Volume: 221.25
  Hydrophobic surface: 281.433  Hydrophilic surface: 129.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02437256
NCID-ZINC05080669