PUBCHEM-ZINC05412668

MMsINC code: MMs03260932

• 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)=174.241 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: 0.340364
• Sterimol/B1: 2.12494
• Sterimol/B2: 4.16851
• Sterimol/B3: 8.20497
• Sterimol/B4: 8.43024
• Sterimol/L: 14.7206

Surface and Volume Properties

• Accessible surface: 673.784
• Positive charged surface: 425.755
• Negative charged surface: 248.029
• Volume: 378.25
• Hydrophobic surface: 412.812
• Hydrophilic surface: 260.972

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