PUBCHEM-ZINC05767547

MMsINC code: MMs03380266

• Type: Neutral
• Formula: C₁₉H₂₄O₈
• SMILES: O1CC12C1OC3C=C(C)C(=O)C(O)C3(COC(=O)C)C2(CC1OC(=O)C)C
• InChI: InChI=1/C19H24O8/c1-9-5-13-18(7-24-10(2)20,15(23)14(9)22)17(4)6-12(26-11(3)21)16(27-13)19(17)8-25-19/h5,12-13,15-16,23H,6-8H2,1-4H3/t12-,13-,15-,16-,17-,18-,19+/m1/s1

Potential Energy
Epot(MMFF94)=155.724 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.393 g/mol
• logS: -2.38458
• SlogP: 0.3039
• Reactive groups: 1

Topological Properties

• Globularity: 0.332111
• Sterimol/B1: 2.27465
• Sterimol/B2: 5.00623
• Sterimol/B3: 6.20131
• Sterimol/B4: 6.90303
• Sterimol/L: 12.594

Surface and Volume Properties

• Accessible surface: 553.714
• Positive charged surface: 325.275
• Negative charged surface: 228.439
• Volume: 335.125
• Hydrophobic surface: 371.657
• Hydrophilic surface: 182.057

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• 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