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PUBCHEM-ZINC05167434

 MMsINC code: MMs03219662
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)=35.0923 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: 0.079446  Sterimol/B1: 2.50725  Sterimol/B2: 2.82525  Sterimol/B3: 3.76569
  Sterimol/B4: 7.43131  Sterimol/L: 13.7827 
 
 Surface and Volume Properties
  Accessible surface: 479.682  Positive charged surface: 309.486  Negative charged surface: 170.196  Volume: 239.625
  Hydrophobic surface: 305.483  Hydrophilic surface: 174.199
 
 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:


MMs03219661
PUBCHEM-ZINC05167434