NCID-ZINC05640494

MMsINC code: MMs02481777

• Type: Neutral
• Formula: C₂₃H₃₀O₁₀
• SMILES: O1C2\C=C(/CC\C=C(/C(OC)=O)\C(OC(=O)C)C(OC(=O)C(O)(C(O)C)C)C2C(=C)C1=O)\C
• InChI: InChI=1/C23H30O10/c1-11-8-7-9-15(21(27)30-6)18(31-14(4)25)19(33-22(28)23(5,29)13(3)24)17-12(2)20(26)32-16(17)10-11/h9-10,13,16-19,24,29H,2,7-8H2,1,3-6H3/b11-10+,15-9+/t13-,16+,17+,18-,19+,23-/m1/s1

Potential Energy
Epot(MMFF94)=177.1 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.483 g/mol
• logS: -3.78227
• SlogP: 0.899
• Reactive groups: 0

Topological Properties

• Globularity: 0.345611
• Sterimol/B1: 3.3466
• Sterimol/B2: 3.97933
• Sterimol/B3: 6.3205
• Sterimol/B4: 8.05434
• Sterimol/L: 14.1351

Surface and Volume Properties

• Accessible surface: 624.122
• Positive charged surface: 402.76
• Negative charged surface: 221.362
• Volume: 418
• Hydrophobic surface: 410.26
• Hydrophilic surface: 213.862

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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