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PUBCHEM-ZINC05830413

 MMsINC code: MMs03405237
Type: Neutral
Formula: C12H22O10
SMILES:   O1C(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1CO
InChI:   InChI=1/C12H22O10/c13-1-4-7(15)9(17)6(21-4)3-20-12-11(19)10(18)8(16)5(2-14)22-12/h4-19H,1-3H2/t4-,5-,6-,7+,8+,9+,10+,11+,12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.298 g/mol  logS: 1.22091  SlogP: -4.7156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648185  Sterimol/B1: 2.72282  Sterimol/B2: 3.56577  Sterimol/B3: 3.85076
  Sterimol/B4: 6.79382  Sterimol/L: 14.0242 
 
 Surface and Volume Properties
  Accessible surface: 550.586  Positive charged surface: 439.666  Negative charged surface: 110.92  Volume: 273.875
  Hydrophobic surface: 237.917  Hydrophilic surface: 312.669
 
 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.