PUBCHEM-ZINC06032117

MMsINC code: MMs03504793

• Type: Neutral
• Formula: C₁₇H₂₆O₁₀
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C(O)(CC2)C)C(OC)=O
• InChI: InChI=1/C17H26O10/c1-17(23)4-3-7-8(14(22)24-2)6-25-15(10(7)17)27-16-13(21)12(20)11(19)9(5-18)26-16/h6-7,9-13,15-16,18-21,23H,3-5H2,1-2H3/t7-,9-,10-,11-,12+,13-,15+,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=142.279 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.385 g/mol
• logS: -0.34585
• SlogP: -2.0067
• Reactive groups: 0

Topological Properties

• Globularity: 0.082434
• Sterimol/B1: 2.73444
• Sterimol/B2: 3.11506
• Sterimol/B3: 4.86442
• Sterimol/B4: 7.94715
• Sterimol/L: 14.9787

Surface and Volume Properties

• Accessible surface: 601.964
• Positive charged surface: 455.875
• Negative charged surface: 146.09
• Volume: 336.375
• Hydrophobic surface: 344.743
• Hydrophilic surface: 257.221

Pharmacophoric Properties

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