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PUBCHEM-ZINC05298678

 MMsINC code: MMs03235349
Type: Neutral
Formula: C15H23NO8S
SMILES:   S=C(OCCC)NC1OCC(OC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C15H23NO8S/c1-5-6-20-15(25)16-14-13(24-10(4)19)12(23-9(3)18)11(7-21-14)22-8(2)17/h11-14H,5-7H2,1-4H3,(H,16,25)/t11-,12-,13-,14+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.414 g/mol  logS: -3.02267  SlogP: 0.4389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150659  Sterimol/B1: 4.59384  Sterimol/B2: 4.64515  Sterimol/B3: 4.72245
  Sterimol/B4: 5.22155  Sterimol/L: 17.455 
 
 Surface and Volume Properties
  Accessible surface: 650.139  Positive charged surface: 403.65  Negative charged surface: 246.488  Volume: 335
  Hydrophobic surface: 450.132  Hydrophilic surface: 200.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.