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PUBCHEM-ZINC02035525

 MMsINC code: MMs02861030
Type: Neutral
Formula: C10H18O4S
SMILES:   S(C(CC(C)C)(CC)C(O)=O)CC(O)=O
InChI:   InChI=1/C10H18O4S/c1-4-10(9(13)14,5-7(2)3)15-6-8(11)12/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=79.2301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.316 g/mol  logS: -2.6625  SlogP: 2.0837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131557  Sterimol/B1: 2.39922  Sterimol/B2: 3.47401  Sterimol/B3: 3.93292
  Sterimol/B4: 6.94065  Sterimol/L: 13.4441 
 
 Surface and Volume Properties
  Accessible surface: 431.497  Positive charged surface: 264.227  Negative charged surface: 167.271  Volume: 217.25
  Hydrophobic surface: 189.046  Hydrophilic surface: 242.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs02861031
PUBCHEM-ZINC02035525