NCID-ZINC05665361

MMsINC code: MMs02485783

• Type: Neutral
• Formula: C₃₀H₃₆O₁₃
• SMILES: O1CC23C4C1(C(OC)=O)C(O)C(O)C2C1(CC(=O)C(=O)C(=C1CC3OC(=O)C4OC(=O)\C=C(\C(OC(=O)C)(C)C)/C)C)C
• InChI: InChI=1/C30H36O13/c1-12(27(4,5)43-14(3)31)8-18(33)42-21-23-29-11-40-30(23,26(38)39-7)24(36)20(35)22(29)28(6)10-16(32)19(34)13(2)15(28)9-17(29)41-25(21)37/h8,17,20-24,35-36H,9-11H2,1-7H3/b12-8+/t17-,20-,21-,22-,23-,24+,28+,29-,30+/m1/s1

Potential Energy
Epot(MMFF94)=254.258 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 604.605 g/mol
• logS: -4.22368
• SlogP: 0.2762
• Reactive groups: 1

Topological Properties

• Globularity: 0.121595
• Sterimol/B1: 2.53054
• Sterimol/B2: 2.91569
• Sterimol/B3: 6.63932
• Sterimol/B4: 10.4949
• Sterimol/L: 17.6856

Surface and Volume Properties

• Accessible surface: 817.448
• Positive charged surface: 540.833
• Negative charged surface: 276.615
• Volume: 520.75
• Hydrophobic surface: 531.232
• Hydrophilic surface: 286.216

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 9
• 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: 2
• Oprea's lead like rule: 0