PUBCHEM-ZINC05922051

MMsINC code: MMs03444362

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=113.089 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: 0.259222
• Sterimol/B1: 3.87145
• Sterimol/B2: 5.30902
• Sterimol/B3: 5.31741
• Sterimol/B4: 5.54903
• Sterimol/L: 13.922

Surface and Volume Properties

• Accessible surface: 549.719
• Positive charged surface: 345.923
• Negative charged surface: 203.796
• Volume: 338.125
• Hydrophobic surface: 356.045
• Hydrophilic surface: 193.674

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