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PUBCHEM-ZINC04556622

 MMsINC code: MMs03133570
Type: Neutral
Formula: C12H22O11
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC(C(O)C(O)C(O)CO)C=O
InChI:   InChI=1/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2,4-13,15-21H,1,3H2/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)=143.821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.297 g/mol  logS: 1.68238  SlogP: -5.5546  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0793818  Sterimol/B1: 2.79656  Sterimol/B2: 3.39764  Sterimol/B3: 4.03959
  Sterimol/B4: 6.85422  Sterimol/L: 14.8171 
 
 Surface and Volume Properties
  Accessible surface: 540.098  Positive charged surface: 416.083  Negative charged surface: 124.014  Volume: 283
  Hydrophobic surface: 204.667  Hydrophilic surface: 335.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.