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PHARMEK-ZINC01279871

 MMsINC code: MMs02620669
Type: Neutral
Formula: C11H19O7PS
SMILES:   S=P1(OC(C(OC(C)C)=O)C(O1)C(OC(C)C)=O)OC
InChI:   InChI=1/C11H19O7PS/c1-6(2)15-10(12)8-9(11(13)16-7(3)4)18-19(20,14-5)17-8/h6-9H,1-5H3/t8-,9+,19+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.306 g/mol  logS: -3.39324  SlogP: 1.5445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123388  Sterimol/B1: 3.86973  Sterimol/B2: 4.00179  Sterimol/B3: 4.57389
  Sterimol/B4: 6.9183  Sterimol/L: 13.2579 
 
 Surface and Volume Properties
  Accessible surface: 532.551  Positive charged surface: 332.863  Negative charged surface: 199.687  Volume: 277.875
  Hydrophobic surface: 317.345  Hydrophilic surface: 215.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: no related molecules available.