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ACROSORGANICS-ZINC04095713

 MMsINC code: MMs00016570
Type: Neutral
Formula: C12H22O11
SMILES:   O1C(O)(CO)C(O)C(O)C1COC1OC(CO)C(O)C(O)C1O
InChI:   InChI=1/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.297 g/mol  logS: 1.36749  SlogP: -5.3956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225399  Sterimol/B1: 2.52925  Sterimol/B2: 2.7793  Sterimol/B3: 5.89851
  Sterimol/B4: 7.03642  Sterimol/L: 12.4268 
 
 Surface and Volume Properties
  Accessible surface: 557.162  Positive charged surface: 431.814  Negative charged surface: 125.347  Volume: 281
  Hydrophobic surface: 201.088  Hydrophilic surface: 356.074
 
 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


MMs00016571
ACROSORGANICS-ZINC04095713