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PUBCHEM-ZINC05820402

 MMsINC code: MMs03399401
Type: Ionized
Formula: C9H17O5S-
SMILES:   S(=O)(=O)([O-])C(CCCCCC)C(OC)=O
InChI:   InChI=1/C9H18O5S/c1-3-4-5-6-7-8(9(10)14-2)15(11,12)13/h8H,3-7H2,1-2H3,(H,11,12,13)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=-1.15194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.296 g/mol  logS: -2.68064  SlogP: 1.0436  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526506  Sterimol/B1: 2.57081  Sterimol/B2: 3.57816  Sterimol/B3: 3.67877
  Sterimol/B4: 4.86266  Sterimol/L: 15.2055 
 
 Surface and Volume Properties
  Accessible surface: 460.73  Positive charged surface: 299.837  Negative charged surface: 160.893  Volume: 216.625
  Hydrophobic surface: 307.735  Hydrophilic surface: 152.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs03399400
PUBCHEM-ZINC05820402