NCID-ZINC05882932

MMsINC code: MMs02509212

• Type: Neutral
• Formula: C₂₇H₃₀O₁₆
• SMILES: O1C(C)C(O)C(O)C(O)C1OCC1COC(OC2=C(Oc3c(C2=O)c(O)cc(O)c3)c2cc(O)c(O)cc2)(O)C(O)C1O
• InChI: InChI=1/C27H30O16/c1-9-18(32)21(35)22(36)26(41-9)39-7-11-8-40-27(38,25(37)19(11)33)43-24-20(34)17-15(31)5-12(28)6-16(17)42-23(24)10-2-3-13(29)14(30)4-10/h2-6,9,11,18-19,21-22,25-26,28-33,35-38H,7-8H2,1H3/t9-,11-,18-,19-,21+,22+,25-,26-,27-/m1/s1

Potential Energy
Epot(MMFF94)=196.248 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 610.521 g/mol
• logS: -3.09365
• SlogP: -1.6721
• Reactive groups: 1

Topological Properties

• Globularity: 0.118538
• Sterimol/B1: 2.12237
• Sterimol/B2: 6.09452
• Sterimol/B3: 7.41278
• Sterimol/B4: 8.69374
• Sterimol/L: 18.4358

Surface and Volume Properties

• Accessible surface: 846.172
• Positive charged surface: 592.983
• Negative charged surface: 253.188
• Volume: 504
• Hydrophobic surface: 422.438
• Hydrophilic surface: 423.734

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 15
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0