PUBCHEM-ZINC06067062

MMsINC code: MMs03519969

• Type: Neutral
• Formula: C₂₂H₃₀O₈
• SMILES: O(C(=O)C)C12C(C3C=C(CC4(O)C(C=C(C)C4=O)C3(O)C(C)C1O)CO)C2(CO)C
• InChI: InChI=1/C22H30O8/c1-10-5-15-20(28,17(10)26)7-13(8-23)6-14-16-19(4,9-24)22(16,30-12(3)25)18(27)11(2)21(14,15)29/h5-6,11,14-16,18,23-24,27-29H,7-9H2,1-4H3/t11-,14+,15+,16+,18+,19+,20-,21-,22+/m0/s1

Potential Energy
Epot(MMFF94)=209.037 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.474 g/mol
• logS: -1.11111
• SlogP: -0.5267
• Reactive groups: 1

Topological Properties

• Globularity: 0.178336
• Sterimol/B1: 2.2749
• Sterimol/B2: 2.78113
• Sterimol/B3: 5.95647
• Sterimol/B4: 8.92511
• Sterimol/L: 15.3502

Surface and Volume Properties

• Accessible surface: 616.609
• Positive charged surface: 435.654
• Negative charged surface: 180.955
• Volume: 382
• Hydrophobic surface: 367.879
• Hydrophilic surface: 248.73

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 9

Drug- and Lead-like Properties

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