PUBCHEM-ZINC04097839

MMsINC code: MMs03090631

• Type: Neutral
• Formula: C₁₉H₂₂O₉
• SMILES: O1C(C(O)C(O)C(O)C1CO)c1c2OC(=CC(=O)c2c(cc1O)C)CC(=O)C
• InChI: InChI=1/C19H22O9/c1-7-3-10(22)14(19-17(26)16(25)15(24)12(6-20)28-19)18-13(7)11(23)5-9(27-18)4-8(2)21/h3,5,12,15-17,19-20,22,24-26H,4,6H2,1-2H3/t12-,15-,16+,17-,19+/m1/s1

Potential Energy
Epot(MMFF94)=144.775 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.376 g/mol
• logS: -2.56807
• SlogP: -0.25088
• Reactive groups: 1

Topological Properties

• Globularity: 0.168911
• Sterimol/B1: 2.26803
• Sterimol/B2: 3.88935
• Sterimol/B3: 5.3827
• Sterimol/B4: 10.6636
• Sterimol/L: 13.1612

Surface and Volume Properties

• Accessible surface: 619.628
• Positive charged surface: 414.88
• Negative charged surface: 204.749
• Volume: 339.625
• Hydrophobic surface: 364.893
• Hydrophilic surface: 254.735

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 8
• 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