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NCID-ZINC01707397

 MMsINC code: MMs02335628
Type: Neutral
Formula: C13H23NO4S
SMILES:   S1C(C)(C)C(NC1(CC(OC(C)(C)C)=O)C)C(O)=O
InChI:   InChI=1/C13H23NO4S/c1-11(2,3)18-8(15)7-13(6)14-9(10(16)17)12(4,5)19-13/h9,14H,7H2,1-6H3,(H,16,17)/t9-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9324 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.396 g/mol  logS: -2.80335  SlogP: 2.0026  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.106163  Sterimol/B1: 2.18528  Sterimol/B2: 3.97038  Sterimol/B3: 4.42385
  Sterimol/B4: 5.11213  Sterimol/L: 15.129 
 
 Surface and Volume Properties
  Accessible surface: 505.819  Positive charged surface: 332.861  Negative charged surface: 172.958  Volume: 275.75
  Hydrophobic surface: 279.544  Hydrophilic surface: 226.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02335629
NCID-ZINC01707397