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PUBCHEM-ZINC05712132

 MMsINC code: MMs03355608
Type: Ionized
Formula: C9H17O3S-
SMILES:   S(=O)(CCCCCC)CCC(=O)[O-]
InChI:   InChI=1/C9H18O3S/c1-2-3-4-5-7-13(12)8-6-9(10)11/h2-8H2,1H3,(H,10,11)/p-1/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.35761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.298 g/mol  logS: -2.06404  SlogP: 0.4554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296735  Sterimol/B1: 2.59214  Sterimol/B2: 2.7168  Sterimol/B3: 3.61606
  Sterimol/B4: 3.69774  Sterimol/L: 16.8319 
 
 Surface and Volume Properties
  Accessible surface: 452.1  Positive charged surface: 311.785  Negative charged surface: 140.315  Volume: 205.125
  Hydrophobic surface: 303.815  Hydrophilic surface: 148.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs03355607
PUBCHEM-ZINC05712132