NCID-ZINC05954903

MMsINC code: MMs02512922

• Type: Neutral
• Formula: C₂₁H₂₆O₈
• SMILES: O1C2\C=C(/CCC3OC3(CC(OC(=O)C(C)=C)C2C(=C)C1=O)CO)\COC(=O)C
• InChI: InChI=1/C21H26O8/c1-11(2)19(24)28-16-8-21(10-22)17(29-21)6-5-14(9-26-13(4)23)7-15-18(16)12(3)20(25)27-15/h7,15-18,22H,1,3,5-6,8-10H2,2,4H3/b14-7-/t15-,16-,17+,18-,21-/m0/s1

Potential Energy
Epot(MMFF94)=64.0453 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.431 g/mol
• logS: -2.78538
• SlogP: 1.3754
• Reactive groups: 1

Topological Properties

• Globularity: 0.103309
• Sterimol/B1: 2.21909
• Sterimol/B2: 5.23222
• Sterimol/B3: 5.2355
• Sterimol/B4: 5.65471
• Sterimol/L: 17.7023

Surface and Volume Properties

• Accessible surface: 641.912
• Positive charged surface: 372.29
• Negative charged surface: 269.622
• Volume: 381.625
• Hydrophobic surface: 380.265
• Hydrophilic surface: 261.647

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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