NCID-ZINC05521622

MMsINC code: MMs02470548

• 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)=143.355 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: 0.165212
• Sterimol/B1: 3.12774
• Sterimol/B2: 4.27492
• Sterimol/B3: 5.12444
• Sterimol/B4: 7.55047
• Sterimol/L: 14.4097

Surface and Volume Properties

• Accessible surface: 571.537
• Positive charged surface: 348.82
• Negative charged surface: 222.717
• Volume: 359.25
• Hydrophobic surface: 354.231
• Hydrophilic surface: 217.306

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