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SIAL-ZINC04544739

 MMsINC code: MMs03921889
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+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.341 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: 0.078796  Sterimol/B1: 2.70892  Sterimol/B2: 3.3696  Sterimol/B3: 4.25568
  Sterimol/B4: 6.86068  Sterimol/L: 14.7097 
 
 Surface and Volume Properties
  Accessible surface: 526.157  Positive charged surface: 391.94  Negative charged surface: 134.217  Volume: 277.875
  Hydrophobic surface: 214.97  Hydrophilic surface: 311.187
 
 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.