NCID-ZINC05574804

MMsINC code: MMs02477178

• Type: Neutral
• Formula: C₂₃H₃₀O₁₀
• SMILES: O1C2C(C(=C)C1=O)C(OC(=O)\C(=C\C)\C)\C=C(/CC(O)CC(C(OC)=O)C2OC(=O)C)\CO
• InChI: InChI=1/C23H30O10/c1-6-11(2)21(27)32-17-8-14(10-24)7-15(26)9-16(23(29)30-5)19(31-13(4)25)20-18(17)12(3)22(28)33-20/h6,8,15-20,24,26H,3,7,9-10H2,1-2,4-5H3/b11-6+,14-8+/t15-,16+,17-,18-,19+,20+/m1/s1

Potential Energy
Epot(MMFF94)=271.232 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 466.483 g/mol
• logS: -2.58464
• SlogP: 0.7565
• Reactive groups: 0

Topological Properties

• Globularity: 0.384965
• Sterimol/B1: 4.03098
• Sterimol/B2: 4.55704
• Sterimol/B3: 6.58163
• Sterimol/B4: 8.83685
• Sterimol/L: 15.6158

Surface and Volume Properties

• Accessible surface: 650.049
• Positive charged surface: 416.7
• Negative charged surface: 233.348
• Volume: 417
• Hydrophobic surface: 411.699
• Hydrophilic surface: 238.35

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