SPECS-ZINC05037470

MMsINC code: MMs03943731

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=114.403 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: 0.185733
• Sterimol/B1: 2.35737
• Sterimol/B2: 3.14053
• Sterimol/B3: 5.49792
• Sterimol/B4: 8.75317
• Sterimol/L: 15.5524

Surface and Volume Properties

• Accessible surface: 576.502
• Positive charged surface: 344.719
• Negative charged surface: 231.783
• Volume: 353.5
• Hydrophobic surface: 315.896
• Hydrophilic surface: 260.606

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