PUBCHEM-ZINC05497707

MMsINC code: MMs03287075

• Type: Neutral
• Formula: C₁₉H₂₆O₉
• SMILES: O1CC12C1OC3C=C(C)C(O)C(O)C3(COC(=O)C)C2(C)C(OC(=O)C)C1O
• InChI: InChI=1/C19H26O9/c1-8-5-11-18(6-25-9(2)20,14(24)12(8)22)17(4)15(27-10(3)21)13(23)16(28-11)19(17)7-26-19/h5,11-16,22-24H,6-7H2,1-4H3/t11-,12-,13-,14-,15-,16-,17-,18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=178.954 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.408 g/mol
• logS: -1.44638
• SlogP: -0.9335
• Reactive groups: 1

Topological Properties

• Globularity: 0.311654
• Sterimol/B1: 2.65758
• Sterimol/B2: 3.87637
• Sterimol/B3: 6.20351
• Sterimol/B4: 8.12666
• Sterimol/L: 14.2323

Surface and Volume Properties

• Accessible surface: 578.991
• Positive charged surface: 369.37
• Negative charged surface: 209.621
• Volume: 349.25
• Hydrophobic surface: 378.026
• Hydrophilic surface: 200.965

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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