PUBCHEM-ZINC05763197

MMsINC code: MMs03376453

• Type: Neutral
• Formula: C₂₂H₃₃N₃O₅
• SMILES: O(C(C)(C)C)C(C(N)C(=O)NC(Cc1ccccc1)C(=O)N1CCCC1C(O)=O)C
• InChI: InChI=1/C22H33N3O5/c1-14(30-22(2,3)4)18(23)19(26)24-16(13-15-9-6-5-7-10-15)20(27)25-12-8-11-17(25)21(28)29/h5-7,9-10,14,16-18H,8,11-13,23H2,1-4H3,(H,24,26)(H,28,29)/t14-,16-,17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=142.606 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.522 g/mol
• logS: -3.35012
• SlogP: 1.32037
• Reactive groups: 0

Topological Properties

• Globularity: 0.145097
• Sterimol/B1: 3.61208
• Sterimol/B2: 4.6935
• Sterimol/B3: 5.26864
• Sterimol/B4: 8.3596
• Sterimol/L: 14.4917

Surface and Volume Properties

• Accessible surface: 648.992
• Positive charged surface: 436.204
• Negative charged surface: 212.788
• Volume: 411
• Hydrophobic surface: 444.172
• Hydrophilic surface: 204.82

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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