NCID-ZINC04962101

MMsINC code: MMs02418762

• Type: Neutral
• Formula: C₂₄H₃₄O₁₆
• SMILES: O1C(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC1C(OC(=O)C)C(OC(=O)C)C(OC1C)O
• InChI: InChI=1/C24H34O16/c1-9-17(19(35-12(4)27)21(23(31)33-9)37-14(6)29)40-24-22(38-15(7)30)20(36-13(5)28)18(34-11(3)26)16(39-24)8-32-10(2)25/h9,16-24,31H,8H2,1-7H3/t9-,16-,17-,18+,19-,20+,21-,22+,23+,24+/m0/s1

Potential Energy
Epot(MMFF94)=107.733 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 578.52 g/mol
• logS: -2.69545
• SlogP: -0.9448
• Reactive groups: 0

Topological Properties

• Globularity: 0.265851
• Sterimol/B1: 2.47569
• Sterimol/B2: 2.48394
• Sterimol/B3: 7.49855
• Sterimol/B4: 11.0302
• Sterimol/L: 17.9579

Surface and Volume Properties

• Accessible surface: 806.273
• Positive charged surface: 504.614
• Negative charged surface: 301.66
• Volume: 502.125
• Hydrophobic surface: 578.653
• Hydrophilic surface: 227.62

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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