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NCID-ZINC05341151

 MMsINC code: MMs02453499
Type: Neutral
Formula: C12H22O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1C(O)C(O)COC1CO
InChI:   InChI=1/C12H22O10/c13-1-5-8(17)9(18)10(19)12(21-5)22-11-6(2-14)20-3-4(15)7(11)16/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)=132.783 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: 0.212647  Sterimol/B1: 3.75034  Sterimol/B2: 4.34115  Sterimol/B3: 4.52071
  Sterimol/B4: 5.58465  Sterimol/L: 12.232 
 
 Surface and Volume Properties
  Accessible surface: 515.96  Positive charged surface: 422.234  Negative charged surface: 93.7255  Volume: 272.5
  Hydrophobic surface: 225.613  Hydrophilic surface: 290.347
 
 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.