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PUBCHEM-ZINC05420113

 MMsINC code: MMs03263619
Type: Neutral
Formula: C7H14O2S
SMILES:   SCC(CC(C)C)C(O)=O
InChI:   InChI=1/C7H14O2S/c1-5(2)3-6(4-10)7(8)9/h5-6,10H,3-4H2,1-2H3,(H,8,9)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=18.8129 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.253 g/mol  logS: -2.20419  SlogP: 1.6631  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.215129  Sterimol/B1: 1.9761  Sterimol/B2: 3.71711  Sterimol/B3: 4.49931
  Sterimol/B4: 4.74865  Sterimol/L: 10.2522 
 
 Surface and Volume Properties
  Accessible surface: 354.191  Positive charged surface: 231.444  Negative charged surface: 122.747  Volume: 162.625
  Hydrophobic surface: 187.655  Hydrophilic surface: 166.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs03263620
PUBCHEM-ZINC05420113