NCID-ZINC05849284

MMsINC code: MMs02507414

• Type: Neutral
• Formula: C₂₈H₃₂O₁₃
• SMILES: O1C(CO)C(O)C(O)C(O)C1Oc1c2c(cc3OCOc13)C(C1C(C2)COC1=O)c1cc(OC)c(OC)c(OC)c1
• InChI: InChI=1/C28H32O13/c1-34-15-5-11(6-16(35-2)25(15)36-3)19-13-7-17-26(39-10-38-17)24(14(13)4-12-9-37-27(33)20(12)19)41-28-23(32)22(31)21(30)18(8-29)40-28/h5-7,12,18-23,28-32H,4,8-10H2,1-3H3/t12-,18-,19+,20-,21+,22+,23+,28-/m0/s1

Potential Energy
Epot(MMFF94)=226.845 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 576.551 g/mol
• logS: -3.15473
• SlogP: 0.09697
• Reactive groups: 0

Topological Properties

• Globularity: 0.150795
• Sterimol/B1: 2.15711
• Sterimol/B2: 5.77113
• Sterimol/B3: 6.1855
• Sterimol/B4: 7.8849
• Sterimol/L: 18.2738

Surface and Volume Properties

• Accessible surface: 775.43
• Positive charged surface: 639.726
• Negative charged surface: 135.704
• Volume: 495.75
• Hydrophobic surface: 516.018
• Hydrophilic surface: 259.412

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0