PUBCHEM-ZINC05924534

MMsINC code: MMs03445675

• Type: Neutral
• Formula: C₂₀H₂₈O₅
• SMILES: O1C2C(C(C)C1=O)C(OC(=O)C(CC)C)C1(C(C=CC1=O)C(C2)C)C
• InChI: InChI=1/C20H28O5/c1-6-10(2)18(22)25-17-16-12(4)19(23)24-14(16)9-11(3)13-7-8-15(21)20(13,17)5/h7-8,10-14,16-17H,6,9H2,1-5H3/t10-,11+,12-,13-,14+,16+,17-,20-/m0/s1

Potential Energy
Epot(MMFF94)=113.144 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.439 g/mol
• logS: -3.4102
• SlogP: 2.9232
• Reactive groups: 1

Topological Properties

• Globularity: 0.276101
• Sterimol/B1: 4.70166
• Sterimol/B2: 4.98754
• Sterimol/B3: 4.99198
• Sterimol/B4: 5.7966
• Sterimol/L: 13.7772

Surface and Volume Properties

• Accessible surface: 554.108
• Positive charged surface: 345.675
• Negative charged surface: 208.432
• Volume: 337.625
• Hydrophobic surface: 354.635
• Hydrophilic surface: 199.473

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 3
• 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