NCID-ZINC05023756

MMsINC code: MMs02429391

• Type: Neutral
• Formula: C₂₇H₃₂O₁₀
• SMILES: O1C2C(C(=C)C1=O)C(OC(=O)\C(=C/C)\COC(=O)C)CC1(OC1)C1C2C(=CC1OC(=O)\C(=C\C)\CO)C
• InChI: InChI=1/C27H32O10/c1-6-16(10-28)25(31)35-18-8-13(3)20-22(18)27(12-34-27)9-19(21-14(4)24(30)37-23(20)21)36-26(32)17(7-2)11-33-15(5)29/h6-8,18-23,28H,4,9-12H2,1-3,5H3/b16-6+,17-7+/t18-,19-,20-,21+,22+,23+,27+/m0/s1

Potential Energy
Epot(MMFF94)=123.011 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 516.543 g/mol
• logS: -4.57158
• SlogP: 1.7208
• Reactive groups: 1

Topological Properties

• Globularity: 0.128247
• Sterimol/B1: 2.45317
• Sterimol/B2: 3.77122
• Sterimol/B3: 6.61692
• Sterimol/B4: 9.05943
• Sterimol/L: 19.6091

Surface and Volume Properties

• Accessible surface: 799.28
• Positive charged surface: 459.801
• Negative charged surface: 339.478
• Volume: 476.75
• Hydrophobic surface: 517.93
• Hydrophilic surface: 281.35

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0