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PUBCHEM-ZINC06761045

 MMsINC code: MMs03854334
Type: Neutral
Formula: C12H22O10
SMILES:   O1C(CO)C(O)C(O)C(O)C1OC1C(OC(O)CC1O)CO
InChI:   InChI=1/C12H22O10/c13-2-5-8(17)9(18)10(19)12(21-5)22-11-4(15)1-7(16)20-6(11)3-14/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)=101.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.298 g/mol  logS: 1.13841  SlogP: -4.368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206443  Sterimol/B1: 3.31317  Sterimol/B2: 3.40528  Sterimol/B3: 4.49875
  Sterimol/B4: 6.53963  Sterimol/L: 12.8877 
 
 Surface and Volume Properties
  Accessible surface: 524.668  Positive charged surface: 413.644  Negative charged surface: 111.025  Volume: 273.5
  Hydrophobic surface: 214.157  Hydrophilic surface: 310.511
 
 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.