NCID-ZINC04991239

MMsINC code: MMs02425097

• Type: Neutral
• Formula: C₂₁H₂₈O₈
• SMILES: O1C2C(C(=C)C1=O)C(OC(=O)C(O)(CO)C)\C=C(\CC\C=C(\C2)/C)/COC(=O)C
• InChI: InChI=1/C21H28O8/c1-12-6-5-7-15(10-27-14(3)23)9-17(29-20(25)21(4,26)11-22)18-13(2)19(24)28-16(18)8-12/h6,9,16-18,22,26H,2,5,7-8,10-11H2,1,3-4H3/b12-6-,15-9+/t16-,17+,18+,21-/m1/s1

Potential Energy
Epot(MMFF94)=111.771 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.447 g/mol
• logS: -2.61536
• SlogP: 1.359
• Reactive groups: 0

Topological Properties

• Globularity: 0.273699
• Sterimol/B1: 2.16014
• Sterimol/B2: 3.9566
• Sterimol/B3: 5.63813
• Sterimol/B4: 11.5189
• Sterimol/L: 13.8427

Surface and Volume Properties

• Accessible surface: 641.666
• Positive charged surface: 399.481
• Negative charged surface: 242.185
• Volume: 383.625
• Hydrophobic surface: 383.994
• Hydrophilic surface: 257.672

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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