NCID-ZINC04946607

MMsINC code: MMs02418260

• Type: Neutral
• Formula: C₂₀H₂₄O₇
• SMILES: O1C2C(C(=C)C1=O)C(OC(=O)\C(=C/C)\C)CC1(OC1)C1C2(O)C(=CC1O)C
• InChI: InChI=1/C20H24O7/c1-5-9(2)17(22)26-13-7-19(8-25-19)15-12(21)6-10(3)20(15,24)16-14(13)11(4)18(23)27-16/h5-6,12-16,21,24H,4,7-8H2,1-3H3/b9-5-/t12-,13-,14-,15+,16+,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=144.263 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.405 g/mol
• logS: -2.64655
• SlogP: 0.803
• Reactive groups: 1

Topological Properties

• Globularity: 0.201559
• Sterimol/B1: 3.68599
• Sterimol/B2: 4.89254
• Sterimol/B3: 5.13496
• Sterimol/B4: 6.23012
• Sterimol/L: 15.0064

Surface and Volume Properties

• Accessible surface: 567.061
• Positive charged surface: 345.87
• Negative charged surface: 221.191
• Volume: 345.5
• Hydrophobic surface: 391.131
• Hydrophilic surface: 175.93

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