IBS-ZINC02146693

MMsINC code: MMs01795145

• Type: Neutral
• Formula: C₂₀H₁₉NO₆
• SMILES: O1C23C(C(C1C=C2)C(O)=O)C(=O)N(Cc1cc2OCOc2cc1)C3C(C)=C
• InChI: InChI=1/C20H19NO6/c1-10(2)17-20-6-5-13(27-20)15(19(23)24)16(20)18(22)21(17)8-11-3-4-12-14(7-11)26-9-25-12/h3-7,13,15-17H,1,8-9H2,2H3,(H,23,24)/t13-,15+,16-,17-,20+/m0/s1

Potential Energy
Epot(MMFF94)=148.565 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.373 g/mol
• logS: -2.49708
• SlogP: 1.993
• Reactive groups: 0

Topological Properties

• Globularity: 0.122024
• Sterimol/B1: 2.17849
• Sterimol/B2: 3.13344
• Sterimol/B3: 4.31489
• Sterimol/B4: 8.33388
• Sterimol/L: 15.3253

Surface and Volume Properties

• Accessible surface: 561.342
• Positive charged surface: 368.262
• Negative charged surface: 193.08
• Volume: 326.625
• Hydrophobic surface: 351.09
• Hydrophilic surface: 210.252

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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