AURORAFEINCHEMIE-ZINC03956805

MMsINC code: MMs00458541

• Type: Neutral
• Formula: C₂₆H₃₆O₁₈
• 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(OC1COC(=O)C)O
• InChI: InChI=1/C26H36O18/c1-10(27)35-8-17-20(21(38-13(4)30)23(25(34)42-17)40-15(6)32)44-26-24(41-16(7)33)22(39-14(5)31)19(37-12(3)29)18(43-26)9-36-11(2)28/h17-26,34H,8-9H2,1-7H3/t17-,18+,19-,20+,21-,22-,23-,24-,25-,26+/m1/s1

Potential Energy
Epot(MMFF94)=115.91 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 636.556 g/mol
• logS: -2.78377
• SlogP: -1.4016
• Reactive groups: 0

Topological Properties

• Globularity: 0.373788
• Sterimol/B1: 2.29209
• Sterimol/B2: 2.86549
• Sterimol/B3: 9.33174
• Sterimol/B4: 12.6133
• Sterimol/L: 16.8933

Surface and Volume Properties

• Accessible surface: 943.693
• Positive charged surface: 583.534
• Negative charged surface: 360.159
• Volume: 541.25
• Hydrophobic surface: 665.318
• Hydrophilic surface: 278.375

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 11
• 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