NCID-ZINC04098174

MMsINC code: MMs02382690

• Type: Neutral
• Formula: C₁₉H₂₄O₆
• SMILES: O1C2C(C(C)C1=O)C(OC(=O)C(C)=C)C1(C(C=CC1=O)C(C)C2O)C
• InChI: InChI=1/C19H24O6/c1-8(2)17(22)25-16-13-10(4)18(23)24-15(13)14(21)9(3)11-6-7-12(20)19(11,16)5/h6-7,9-11,13-16,21H,1H2,2-5H3/t9-,10-,11-,13+,14+,15-,16-,19-/m0/s1

Potential Energy
Epot(MMFF94)=129.906 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 348.395 g/mol
• logS: -2.2795
• SlogP: 1.424
• Reactive groups: 1

Topological Properties

• Globularity: 0.462501
• Sterimol/B1: 2.07044
• Sterimol/B2: 4.07212
• Sterimol/B3: 6.43487
• Sterimol/B4: 8.70552
• Sterimol/L: 12.8815

Surface and Volume Properties

• Accessible surface: 530.98
• Positive charged surface: 299.392
• Negative charged surface: 231.588
• Volume: 321.625
• Hydrophobic surface: 293.886
• Hydrophilic surface: 237.094

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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