NCID-ZINC05542161

MMsINC code: MMs02472453

• Type: Neutral
• Formula: C₃₃H₃₉N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(=O)C(NC(OC(C)(C)C)=O)Cc1ccccc1)Cc1ccccc1)C
• InChI: InChI=1/C33H39N3O6/c1-23(31(39)41-22-26-18-12-7-13-19-26)34-29(37)27(20-24-14-8-5-9-15-24)35-30(38)28(21-25-16-10-6-11-17-25)36-32(40)42-33(2,3)4/h5-19,23,27-28H,20-22H2,1-4H3,(H,34,37)(H,35,38)(H,36,40)/t23-,27-,28-/m1/s1

Potential Energy
Epot(MMFF94)=153.532 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 573.69 g/mol
• logS: -7.32872
• SlogP: 4.36434
• Reactive groups: 0

Topological Properties

• Globularity: 0.0628885
• Sterimol/B1: 2.95354
• Sterimol/B2: 6.63821
• Sterimol/B3: 6.82989
• Sterimol/B4: 7.4945
• Sterimol/L: 23.7167

Surface and Volume Properties

• Accessible surface: 919.219
• Positive charged surface: 566.708
• Negative charged surface: 352.511
• Volume: 566.875
• Hydrophobic surface: 749.937
• Hydrophilic surface: 169.282

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0