PUBCHEM-ZINC04095955

MMsINC code: MMs03089642

• Type: Neutral
• Formula: C₁₇H₂₂O₁₀
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1c(OC)cc(cc1OC)\C=C\C(O)=O
• InChI: InChI=1/C17H22O10/c1-24-9-5-8(3-4-12(19)20)6-10(25-2)16(9)27-17-15(23)14(22)13(21)11(7-18)26-17/h3-6,11,13-15,17-18,21-23H,7H2,1-2H3,(H,19,20)/b4-3+/t11-,13-,14+,15-,17+/m1/s1

Potential Energy
Epot(MMFF94)=130.172 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 386.353 g/mol
• logS: -1.37329
• SlogP: -1.0197
• Reactive groups: 0

Topological Properties

• Globularity: 0.101712
• Sterimol/B1: 2.08792
• Sterimol/B2: 2.16268
• Sterimol/B3: 5.54088
• Sterimol/B4: 9.1572
• Sterimol/L: 17.1103

Surface and Volume Properties

• Accessible surface: 624.447
• Positive charged surface: 456.741
• Negative charged surface: 167.706
• Volume: 334.5
• Hydrophobic surface: 349.291
• Hydrophilic surface: 275.156

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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