NCID-ZINC04758231

MMsINC code: MMs02400543

• Type: Neutral
• Formula: C₁₉H₂₀O₉
• SMILES: O1C(C(=O)C2(O)C(C)C(O)C34OC3(C2O)C(O)c2c(cccc2O)C4=O)C1C
• InChI: InChI=1/C19H20O9/c1-6-12(21)18-13(22)8-4-3-5-9(20)10(8)14(23)19(18,28-18)16(25)17(6,26)15(24)11-7(2)27-11/h3-7,11-12,14,16,20-21,23,25-26H,1-2H3/t6-,7-,11-,12+,14-,16+,17+,18+,19+/m0/s1

Potential Energy
Epot(MMFF94)=127.497 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.36 g/mol
• logS: -2.43398
• SlogP: -1.3158
• Reactive groups: 1

Topological Properties

• Globularity: 0.253726
• Sterimol/B1: 2.56187
• Sterimol/B2: 3.35824
• Sterimol/B3: 5.15358
• Sterimol/B4: 8.07334
• Sterimol/L: 13.1199

Surface and Volume Properties

• Accessible surface: 538.029
• Positive charged surface: 295.386
• Negative charged surface: 242.643
• Volume: 326.875
• Hydrophobic surface: 284.241
• Hydrophilic surface: 253.788

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 9
• 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: 0