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SIAL-ZINC04544741

 MMsINC code: MMs03921890
Type: Neutral
Formula: C12H22O10
SMILES:   O1C(C)C(O)C(O)C(O)C1OC(C(O)C(O)C(O)CO)C=O
InChI:   InChI=1/C12H22O10/c1-4-7(16)10(19)11(20)12(21-4)22-6(3-14)9(18)8(17)5(15)2-13/h3-13,15-20H,2H2,1H3/t4-,5+,6-,7-,8+,9-,10-,11-,12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.298 g/mol  logS: 1.15263  SlogP: -4.527  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12287  Sterimol/B1: 2.04193  Sterimol/B2: 4.32899  Sterimol/B3: 5.64243
  Sterimol/B4: 5.79485  Sterimol/L: 14.2939 
 
 Surface and Volume Properties
  Accessible surface: 521.586  Positive charged surface: 387.87  Negative charged surface: 133.715  Volume: 277.625
  Hydrophobic surface: 200.679  Hydrophilic surface: 320.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.