PUBCHEM-ZINC04102138

MMsINC code: MMs03091639

• Type: Neutral
• Formula: C₁₇H₂₆O₁₂
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C(OC)=O)C2(O)C1C(O)(C)C(O)C2
• InChI: InChI=1/C17H26O12/c1-16(24)8(19)3-17(25)6(13(23)26-2)5-27-15(12(16)17)29-14-11(22)10(21)9(20)7(4-18)28-14/h5,7-12,14-15,18-22,24-25H,3-4H2,1-2H3/t7-,8+,9-,10+,11-,12-,14+,15+,16+,17+/m1/s1

Potential Energy
Epot(MMFF94)=160.701 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.383 g/mol
• logS: 0.01748
• SlogP: -3.921
• Reactive groups: 0

Topological Properties

• Globularity: 0.0874152
• Sterimol/B1: 2.71563
• Sterimol/B2: 3.10442
• Sterimol/B3: 4.8351
• Sterimol/B4: 7.98766
• Sterimol/L: 14.9519

Surface and Volume Properties

• Accessible surface: 616.367
• Positive charged surface: 460.859
• Negative charged surface: 155.507
• Volume: 348.125
• Hydrophobic surface: 296.977
• Hydrophilic surface: 319.39

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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