NCID-ZINC05086538

MMsINC code: MMs02439496

• Type: Neutral
• Formula: C₂₀H₂₄O₇
• SMILES: O1C2C(C(=C)C1=O)C(OC(=O)\C(=C/CO)\CO)CC1(OC1)C1C2C(=CC1)C
• InChI: InChI=1/C20H24O7/c1-10-3-4-13-15(10)17-16(11(2)18(23)27-17)14(7-20(13)9-25-20)26-19(24)12(8-22)5-6-21/h3,5,13-17,21-22H,2,4,6-9H2,1H3/b12-5+/t13-,14-,15+,16-,17-,20-/m1/s1

Potential Energy
Epot(MMFF94)=108.185 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.405 g/mol
• logS: -2.27023
• SlogP: 0.6621
• Reactive groups: 1

Topological Properties

• Globularity: 0.183477
• Sterimol/B1: 2.60086
• Sterimol/B2: 5.04369
• Sterimol/B3: 5.6456
• Sterimol/B4: 6.14501
• Sterimol/L: 15.8548

Surface and Volume Properties

• Accessible surface: 585.089
• Positive charged surface: 374.399
• Negative charged surface: 210.69
• Volume: 343.625
• Hydrophobic surface: 345.019
• Hydrophilic surface: 240.07

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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