FDA-ZINC04097448

MMsINC code: MMs01727510

• Type: Neutral
• Formula: C₄₀H₄₈N₂O₆+2
• SMILES: O1c2cc3C([N+](CCc3cc2OC)(C)C)Cc2ccc(Oc3c4C([N+](CCc4cc(OC)c3OC)(C)C)Cc3cc1c(OC)cc3)cc2
• InChI: InChI=1/C40H48N2O6/c1-41(2)17-15-27-22-34(44-6)36-24-30(27)31(41)19-25-9-12-29(13-10-25)47-40-38-28(23-37(45-7)39(40)46-8)16-18-42(3,4)32(38)20-26-11-14-33(43-5)35(21-26)48-36/h9-14,21-24,31-32H,15-20H2,1-8H3/q+2/t31-,32+/m0/s1

Potential Energy
Epot(MMFF94)=350.794 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 652.832 g/mol
• logS: -7.01494
• SlogP: 7.64248
• Reactive groups: 0

Topological Properties

• Globularity: 0.0802956
• Sterimol/B1: 3.08133
• Sterimol/B2: 3.16962
• Sterimol/B3: 5.65818
• Sterimol/B4: 11.6329
• Sterimol/L: 17.6242

Surface and Volume Properties

• Accessible surface: 873.374
• Positive charged surface: 759.12
• Negative charged surface: 114.255
• Volume: 636
• Hydrophobic surface: 785.96
• Hydrophilic surface: 87.414

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 2

Drug- and Lead-like Properties

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