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PUBCHEM-ZINC05273533

 MMsINC code: MMs03229097
Type: Neutral
Formula: C12H22O11
SMILES:   O1C(CO)C(O)C(O)C(O)C1OCC(O)C(O)C(O)C(=O)CO
InChI:   InChI=1/C12H22O11/c13-1-4(15)7(17)8(18)5(16)3-22-12-11(21)10(20)9(19)6(2-14)23-12/h5-14,16-21H,1-3H2/t5-,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)=135.311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.297 g/mol  logS: 1.38358  SlogP: -5.553  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0983418  Sterimol/B1: 2.67536  Sterimol/B2: 2.8845  Sterimol/B3: 4.68196
  Sterimol/B4: 7.41422  Sterimol/L: 15.5163 
 
 Surface and Volume Properties
  Accessible surface: 546.141  Positive charged surface: 404.887  Negative charged surface: 141.254  Volume: 285.5
  Hydrophobic surface: 198.387  Hydrophilic surface: 347.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 11  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.