IBS-ZINC02149310

MMsINC code: MMs01795603

• Type: Neutral
• Formula: C₃₁H₂₆N₂O₆
• SMILES: O1c2cc(OC(=O)C(NC(OCc3ccccc3)=O)Cc3c4c([nH]c3)cccc4)ccc2C2=C(CCC2)C1=O
• InChI: InChI=1/C31H26N2O6/c34-29-25-11-6-10-23(25)24-14-13-21(16-28(24)39-29)38-30(35)27(15-20-17-32-26-12-5-4-9-22(20)26)33-31(36)37-18-19-7-2-1-3-8-19/h1-5,7-9,12-14,16-17,27,32H,6,10-11,15,18H2,(H,33,36)/t27-/m0/s1

Potential Energy
Epot(MMFF94)=127.714 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 522.557 g/mol
• logS: -8.01425
• SlogP: 5.73387
• Reactive groups: 0

Topological Properties

• Globularity: 0.0513564
• Sterimol/B1: 2.64748
• Sterimol/B2: 3.76564
• Sterimol/B3: 4.68442
• Sterimol/B4: 10.2364
• Sterimol/L: 20.7261

Surface and Volume Properties

• Accessible surface: 794.673
• Positive charged surface: 475.501
• Negative charged surface: 316.307
• Volume: 483.75
• Hydrophobic surface: 618.088
• Hydrophilic surface: 176.585

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