PUBCHEM-ZINC06037989

MMsINC code: MMs03508073

• Type: Neutral
• Formula: C₁₇H₂₆O₁₀
• SMILES: O1C(CO)C(O)C(O)C(O)C1OC1OC=C(C2C1C(CC2O)C)C(OC)=O
• InChI: InChI=1/C17H26O10/c1-6-3-8(19)11-7(15(23)24-2)5-25-16(10(6)11)27-17-14(22)13(21)12(20)9(4-18)26-17/h5-6,8-14,16-22H,3-4H2,1-2H3/t6-,8-,9+,10-,11+,12+,13-,14+,16+,17-/m0/s1

Potential Energy
Epot(MMFF94)=158.246 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.385 g/mol
• logS: -0.53386
• SlogP: -2.1508
• Reactive groups: 0

Topological Properties

• Globularity: 0.234684
• Sterimol/B1: 3.15601
• Sterimol/B2: 3.4293
• Sterimol/B3: 6.7265
• Sterimol/B4: 7.43265
• Sterimol/L: 14.306

Surface and Volume Properties

• Accessible surface: 607.353
• Positive charged surface: 476.96
• Negative charged surface: 130.393
• Volume: 335.5
• Hydrophobic surface: 342.779
• Hydrophilic surface: 264.574

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1