NCID-ZINC05848864

MMsINC code: MMs02507332

• Type: Neutral
• Formula: C₂₂H₂₆O₇
• SMILES: O1C2C(C3C=CC(=O)C3(C)C(OC(=O)\C(=C/C)\C)C(C(=C)C1=O)C2OC(=O)C)C
• InChI: InChI=1/C22H26O7/c1-7-10(2)20(25)29-19-16-12(4)21(26)28-17(18(16)27-13(5)23)11(3)14-8-9-15(24)22(14,19)6/h7-9,11,14,16-19H,4H2,1-3,5-6H3/b10-7-/t11-,14-,16+,17+,18+,19-,22+/m1/s1

Potential Energy
Epot(MMFF94)=143.454 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.443 g/mol
• logS: -3.33025
• SlogP: 2.305
• Reactive groups: 1

Topological Properties

• Globularity: 0.333915
• Sterimol/B1: 2.37542
• Sterimol/B2: 3.42372
• Sterimol/B3: 5.72387
• Sterimol/B4: 8.16449
• Sterimol/L: 13.0548

Surface and Volume Properties

• Accessible surface: 559.535
• Positive charged surface: 326.884
• Negative charged surface: 232.651
• Volume: 372.5
• Hydrophobic surface: 377.958
• Hydrophilic surface: 181.577

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• 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