PUBCHEM-ZINC05132455

MMsINC code: MMs03207414

• Type: Neutral
• Formula: C₂₀H₂₆O₇
• SMILES: O1C2C(C(=C)C1=O)C(OC(=O)\C(=C/CO)\CO)C\C(=C\CCC1(OC12)C)\C
• InChI: InChI=1/C20H26O7/c1-11-5-4-7-20(3)17(27-20)16-15(12(2)18(23)26-16)14(9-11)25-19(24)13(10-22)6-8-21/h5-6,14-17,21-22H,2,4,7-10H2,1,3H3/b11-5-,13-6+/t14-,15+,16-,17+,20+/m0/s1

Potential Energy
Epot(MMFF94)=178.889 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.421 g/mol
• logS: -2.49771
• SlogP: 1.1947
• Reactive groups: 1

Topological Properties

• Globularity: 0.148787
• Sterimol/B1: 2.47228
• Sterimol/B2: 2.51742
• Sterimol/B3: 5.95218
• Sterimol/B4: 9.06934
• Sterimol/L: 15.1236

Surface and Volume Properties

• Accessible surface: 585.708
• Positive charged surface: 357.404
• Negative charged surface: 228.305
• Volume: 350.875
• Hydrophobic surface: 321.294
• Hydrophilic surface: 264.414

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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