NCID-ZINC01576437

MMsINC code: MMs02234995

• Type: Neutral
• Formula: C₂₂H₂₈O₇
• SMILES: O1C2C(C3C=CC(=O)C3(C)C(OC(=O)C(CC)C)C(C(=C)C1=O)C2OC(=O)C)C
• InChI: InChI=1/C22H28O7/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/h8-11,14,16-19H,4,7H2,1-3,5-6H3/t10-,11-,14+,16+,17+,18-,19-,22+/m1/s1

Potential Energy
Epot(MMFF94)=120.774 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.459 g/mol
• logS: -3.41279
• SlogP: 2.3849
• Reactive groups: 1

Topological Properties

• Globularity: 0.25815
• Sterimol/B1: 3.79623
• Sterimol/B2: 5.48776
• Sterimol/B3: 5.95259
• Sterimol/B4: 7.67217
• Sterimol/L: 14.2171

Surface and Volume Properties

• Accessible surface: 611.818
• Positive charged surface: 352.338
• Negative charged surface: 259.48
• Volume: 378.75
• Hydrophobic surface: 380.328
• Hydrophilic surface: 231.49

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 8

Drug- and Lead-like Properties

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