PUBCHEM-ZINC05832028

MMsINC code: MMs03406039

• Type: Neutral
• Formula: C₂₂H₂₈O₈
• SMILES: O1C2\C=C(\C)/C(OC(=O)C)C3OC3C(O)(CC(OC(=O)\C(=C/C)\C)C2C(=C)C1=O)C
• InChI: InChI=1/C22H28O8/c1-7-10(2)20(24)29-15-9-22(6,26)19-18(30-19)17(27-13(5)23)11(3)8-14-16(15)12(4)21(25)28-14/h7-8,14-19,26H,4,9H2,1-3,5-6H3/b10-7-,11-8+/t14-,15-,16+,17-,18+,19+,22-/m1/s1

Potential Energy
Epot(MMFF94)=86.5881 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.458 g/mol
• logS: -3.36666
• SlogP: 1.7623
• Reactive groups: 1

Topological Properties

• Globularity: 0.26856
• Sterimol/B1: 2.79268
• Sterimol/B2: 3.81358
• Sterimol/B3: 5.19451
• Sterimol/B4: 8.59295
• Sterimol/L: 15.3427

Surface and Volume Properties

• Accessible surface: 625.73
• Positive charged surface: 355.262
• Negative charged surface: 270.467
• Volume: 398.25
• Hydrophobic surface: 418.883
• Hydrophilic surface: 206.847

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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: 1