NCID-ZINC05410021

MMsINC code: MMs02459829

• Type: Neutral
• Formula: C₂₄H₃₂O₁₀
• SMILES: O1C2C(C(=C)C1=O)C(OC(=O)\C(=C\C)\COC(=O)C)CC1(OC2C(COC(=O)C)C(O)CC1)C
• InChI: InChI=1/C24H32O10/c1-6-15(10-30-13(3)25)23(29)32-18-9-24(5)8-7-17(27)16(11-31-14(4)26)20(34-24)21-19(18)12(2)22(28)33-21/h6,16-21,27H,2,7-11H2,1,3-5H3/b15-6+/t16-,17-,18-,19+,20+,21-,24+/m0/s1

Potential Energy
Epot(MMFF94)=237.981 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 480.51 g/mol
• logS: -3.73193
• SlogP: 1.387
• Reactive groups: 0

Topological Properties

• Globularity: 0.144961
• Sterimol/B1: 2.4832
• Sterimol/B2: 2.73735
• Sterimol/B3: 6.98963
• Sterimol/B4: 7.67448
• Sterimol/L: 18.1457

Surface and Volume Properties

• Accessible surface: 722.942
• Positive charged surface: 442.68
• Negative charged surface: 280.262
• Volume: 431.25
• Hydrophobic surface: 462.777
• Hydrophilic surface: 260.165

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: 0
• Oprea's lead like rule: 0