NCID-ZINC05492457

MMsINC code: MMs02465953

• Type: Neutral
• Formula: C₁₉H₂₆O₆
• SMILES: O1C2C(C(=C)C1=O)C(OC(=O)C(C)C)\C=C(\C)/C(O)CC1OC1(C2)C
• InChI: InChI=1/C19H26O6/c1-9(2)17(21)23-13-6-10(3)12(20)7-15-19(5,25-15)8-14-16(13)11(4)18(22)24-14/h6,9,12-16,20H,4,7-8H2,1-3,5H3/b10-6+/t12-,13+,14+,15-,16+,19+/m0/s1

Potential Energy
Epot(MMFF94)=96.624 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.411 g/mol
• logS: -2.72022
• SlogP: 1.9105
• Reactive groups: 1

Topological Properties

• Globularity: 0.246899
• Sterimol/B1: 2.08007
• Sterimol/B2: 3.60702
• Sterimol/B3: 6.25596
• Sterimol/B4: 7.91979
• Sterimol/L: 13.7688

Surface and Volume Properties

• Accessible surface: 557.436
• Positive charged surface: 333.607
• Negative charged surface: 223.829
• Volume: 335.875
• Hydrophobic surface: 344.465
• Hydrophilic surface: 212.971

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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