IBS-ZINC02149270

MMsINC code: MMs01795595

• Type: Neutral
• Formula: C₃₂H₂₈N₂O₆
• SMILES: O1c2c(C3=C(CCC3)C1=O)ccc(OC(=O)C(NC(OCc1ccccc1)=O)Cc1c3c([nH]c1)cccc3)c2C
• InChI: InChI=1/C32H28N2O6/c1-19-28(15-14-24-23-11-7-12-25(23)30(35)40-29(19)24)39-31(36)27(16-21-17-33-26-13-6-5-10-22(21)26)34-32(37)38-18-20-8-3-2-4-9-20/h2-6,8-10,13-15,17,27,33H,7,11-12,16,18H2,1H3,(H,34,37)/t27-/m0/s1

Potential Energy
Epot(MMFF94)=133.238 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 536.584 g/mol
• logS: -8.17472
• SlogP: 6.04229
• Reactive groups: 0

Topological Properties

• Globularity: 0.061028
• Sterimol/B1: 2.24179
• Sterimol/B2: 6.02226
• Sterimol/B3: 6.40481
• Sterimol/B4: 6.96113
• Sterimol/L: 20.8121

Surface and Volume Properties

• Accessible surface: 811.489
• Positive charged surface: 498.865
• Negative charged surface: 309.794
• Volume: 500.625
• Hydrophobic surface: 647.745
• Hydrophilic surface: 163.744

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0