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PUBCHEM-ZINC05157093

 MMsINC code: MMs03213540
Type: Neutral
Formula: C12H22O10
SMILES:   O1C(OC2OC(CO)C(O)CC2O)(CO)C(O)C(O)C1CO
InChI:   InChI=1/C12H22O10/c13-2-7-5(16)1-6(17)11(20-7)22-12(4-15)10(19)9(18)8(3-14)21-12/h5-11,13-19H,1-4H2/t5-,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)=145.569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.298 g/mol  logS: 0.96318  SlogP: -4.3664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.325166  Sterimol/B1: 3.38625  Sterimol/B2: 3.48557  Sterimol/B3: 5.79617
  Sterimol/B4: 6.87397  Sterimol/L: 11.7397 
 
 Surface and Volume Properties
  Accessible surface: 503.732  Positive charged surface: 416.207  Negative charged surface: 87.5245  Volume: 273.375
  Hydrophobic surface: 214.598  Hydrophilic surface: 289.134
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs03213541
PUBCHEM-ZINC05157093