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PUBCHEM-ZINC05167410

 MMsINC code: MMs03219638
Type: Ionized
Formula: C11H18NO4S-
SMILES:   S(CC(NC(=O)C)C(=O)[O-])C1CCCCC1O
InChI:   InChI=1/C11H19NO4S/c1-7(13)12-8(11(15)16)6-17-10-5-3-2-4-9(10)14/h8-10,14H,2-6H2,1H3,(H,12,13)(H,15,16)/p-1/t8-,9-,10+/m0/s1

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Potential Energy
Epot(MMFF94)=35.0116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.334 g/mol  logS: -1.77202  SlogP: -0.7223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126699  Sterimol/B1: 2.53937  Sterimol/B2: 3.36309  Sterimol/B3: 4.41548
  Sterimol/B4: 7.31925  Sterimol/L: 13.6228 
 
 Surface and Volume Properties
  Accessible surface: 484.323  Positive charged surface: 310.181  Negative charged surface: 174.142  Volume: 240.375
  Hydrophobic surface: 308.138  Hydrophilic surface: 176.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03219637
PUBCHEM-ZINC05167410