NCID-ZINC05521620

MMsINC code: MMs02470547

• Type: Neutral
• Formula: C₂₀H₂₈O₇
• SMILES: O1C2C(C(=C)C1=O)C(OC(=O)\C(=C\C)\C)CC1(OC1CC(O)C(O)(C2)C)C
• InChI: InChI=1/C20H28O7/c1-6-10(2)17(22)25-13-9-20(5)15(27-20)7-14(21)19(4,24)8-12-16(13)11(3)18(23)26-12/h6,12-16,21,24H,3,7-9H2,1-2,4-5H3/b10-6+/t12-,13-,14+,15+,16+,19+,20-/m1/s1

Potential Energy
Epot(MMFF94)=175.756 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.437 g/mol
• logS: -2.95657
• SlogP: 1.4155
• Reactive groups: 1

Topological Properties

• Globularity: 0.480737
• Sterimol/B1: 3.94686
• Sterimol/B2: 5.72445
• Sterimol/B3: 5.74515
• Sterimol/B4: 6.22567
• Sterimol/L: 12.2925

Surface and Volume Properties

• Accessible surface: 550.599
• Positive charged surface: 325.375
• Negative charged surface: 225.224
• Volume: 356.875
• Hydrophobic surface: 324.364
• Hydrophilic surface: 226.235

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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