NCID-ZINC05493049

MMsINC code: MMs02466496

• Type: Neutral
• Formula: C₂₅H₃₀O₁₂
• SMILES: O1C2\C=C(/C3OC3\C=C(/C(OC)=O)\C(OC(=O)C)C(OC(=O)C(O)(C(OC(=O)C)C)C)C2C(=C)C1=O)\C
• InChI: InChI=1/C25H30O12/c1-10-8-16-18(11(2)22(28)36-16)21(37-24(30)25(6,31)12(3)33-13(4)26)20(34-14(5)27)15(23(29)32-7)9-17-19(10)35-17/h8-9,12,16-21,31H,2H2,1,3-7H3/b10-8+,15-9+/t12-,16+,17-,18+,19-,20-,21+,25-/m1/s1

Potential Energy
Epot(MMFF94)=361.083 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 522.503 g/mol
• logS: -3.98763
• SlogP: 0.457
• Reactive groups: 1

Topological Properties

• Globularity: 0.140986
• Sterimol/B1: 2.51447
• Sterimol/B2: 4.02579
• Sterimol/B3: 6.51136
• Sterimol/B4: 6.77531
• Sterimol/L: 17.4275

Surface and Volume Properties

• Accessible surface: 674.733
• Positive charged surface: 392.996
• Negative charged surface: 281.737
• Volume: 449.625
• Hydrophobic surface: 440.114
• Hydrophilic surface: 234.619

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0