PUBCHEM-ZINC04102148

MMsINC code: MMs03091649

• Type: Neutral
• Formula: C₁₆H₂₂O₉
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C(=CC2)CO)C=O
• InChI: InChI=1/C16H22O9/c17-3-7-1-2-9-8(4-18)6-23-15(11(7)9)25-16-14(22)13(21)12(20)10(5-19)24-16/h1,4,6,9-17,19-22H,2-3,5H2/t9-,10-,11-,12-,13+,14-,15+,16+/m1/s1

Potential Energy
Epot(MMFF94)=90.3559 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 358.343 g/mol
• logS: 0.36959
• SlogP: -2.2032
• Reactive groups: 1

Topological Properties

• Globularity: 0.244497
• Sterimol/B1: 4.59854
• Sterimol/B2: 5.36194
• Sterimol/B3: 5.76016
• Sterimol/B4: 5.80941
• Sterimol/L: 14.7438

Surface and Volume Properties

• Accessible surface: 578.034
• Positive charged surface: 418.059
• Negative charged surface: 159.974
• Volume: 309.125
• Hydrophobic surface: 270.475
• Hydrophilic surface: 307.559

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• 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: 0
• Oprea's lead like rule: 1