PUBCHEM-ZINC06562339

MMsINC code: MMs03796305

• 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)=104.423 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: 0.105205
• Sterimol/B1: 2.61428
• Sterimol/B2: 4.92287
• Sterimol/B3: 5.54726
• Sterimol/B4: 5.83021
• Sterimol/L: 13.5145

Surface and Volume Properties

• Accessible surface: 564.785
• Positive charged surface: 417.987
• Negative charged surface: 146.799
• Volume: 309.125
• Hydrophobic surface: 277.881
• Hydrophilic surface: 286.904

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