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PUBCHEM-ZINC03645631

 MMsINC code: MMs03032697
Type: Neutral
Formula: C9H18NO3S+
SMILES:   S(C(CC(O)=O)C[N+](C)(C)C)C(=O)C
InChI:   InChI=1/C9H17NO3S/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=129.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 220.313 g/mol  logS: -0.62236  SlogP: 0.8156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209839  Sterimol/B1: 3.25074  Sterimol/B2: 3.69397  Sterimol/B3: 4.69903
  Sterimol/B4: 6.17432  Sterimol/L: 10.6967 
 
 Surface and Volume Properties
  Accessible surface: 410.967  Positive charged surface: 303.102  Negative charged surface: 107.865  Volume: 206.625
  Hydrophobic surface: 224.76  Hydrophilic surface: 186.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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


MMs03032698
PUBCHEM-ZINC03645631