NCID-ZINC05081956

MMsINC code: MMs02437878

• 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)=116.746 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: 0.417533
• Sterimol/B1: 2.13064
• Sterimol/B2: 5.38773
• Sterimol/B3: 6.11055
• Sterimol/B4: 7.59998
• Sterimol/L: 12.428

Surface and Volume Properties

• Accessible surface: 579.963
• Positive charged surface: 354.362
• Negative charged surface: 225.601
• Volume: 344.625
• Hydrophobic surface: 320.689
• Hydrophilic surface: 259.274

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