NCID-ZINC05846801

MMsINC code: MMs02506885

• Type: Neutral
• Formula: C₃₃H₄₇N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)C(N(C(=O)C(N(C(=O)C(NC(OC(C)(C)C)=O)C(C)C)C)Cc1ccccc1)C)C(C)C
• InChI: InChI=1/C33H47N3O6/c1-22(2)27(34-32(40)42-33(5,6)7)30(38)35(8)26(20-24-16-12-10-13-17-24)29(37)36(9)28(23(3)4)31(39)41-21-25-18-14-11-15-19-25/h10-19,22-23,26-28H,20-21H2,1-9H3,(H,34,40)/t26-,27-,28+/m1/s1

Potential Energy
Epot(MMFF94)=177.898 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 581.754 g/mol
• logS: -6.42166
• SlogP: 5.09817
• Reactive groups: 0

Topological Properties

• Globularity: 0.0801772
• Sterimol/B1: 3.54943
• Sterimol/B2: 4.24498
• Sterimol/B3: 4.57947
• Sterimol/B4: 8.91008
• Sterimol/L: 21.521

Surface and Volume Properties

• Accessible surface: 892.594
• Positive charged surface: 583.612
• Negative charged surface: 308.982
• Volume: 591.625
• Hydrophobic surface: 706.985
• Hydrophilic surface: 185.609

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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