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BACHEM-ZINC04899428

 MMsINC code: MMs00484876
Type: Ionized
Formula: C10H18NO5S-
SMILES:   S(=O)(CCC(NC(OC(C)(C)C)=O)C(=O)[O-])C
InChI:   InChI=1/C10H19NO5S/c1-10(2,3)16-9(14)11-7(8(12)13)5-6-17(4)15/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)/p-1/t7-,17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.1284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.322 g/mol  logS: -1.54027  SlogP: -0.6018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105955  Sterimol/B1: 2.25372  Sterimol/B2: 4.93941  Sterimol/B3: 5.10972
  Sterimol/B4: 5.81177  Sterimol/L: 13.2416 
 
 Surface and Volume Properties
  Accessible surface: 490.607  Positive charged surface: 305.853  Negative charged surface: 184.754  Volume: 243
  Hydrophobic surface: 291.158  Hydrophilic surface: 199.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs00484875
BACHEM-ZINC04899428