PUBCHEM-ZINC04102154

MMsINC code: MMs03091655

• Type: Neutral
• Formula: C₁₇H₂₆O₁₂
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C(OC(O)C2)CO)C(OC)=O
• InChI: InChI=1/C17H26O12/c1-25-15(24)7-5-26-16(11-6(7)2-10(20)27-8(11)3-18)29-17-14(23)13(22)12(21)9(4-19)28-17/h5-6,8-14,16-23H,2-4H2,1H3/t6-,8+,9-,10-,11+,12-,13+,14-,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=106.273 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.383 g/mol
• logS: 0.3623
• SlogP: -3.4519
• Reactive groups: 0

Topological Properties

• Globularity: 0.185114
• Sterimol/B1: 2.67353
• Sterimol/B2: 3.84356
• Sterimol/B3: 5.43862
• Sterimol/B4: 7.49052
• Sterimol/L: 16.6616

Surface and Volume Properties

• Accessible surface: 635.552
• Positive charged surface: 475.688
• Negative charged surface: 159.865
• Volume: 350.5
• Hydrophobic surface: 325.51
• Hydrophilic surface: 310.042

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0