PUBCHEM-ZINC04906453

MMsINC code: MMs03182709

• Type: Neutral
• Formula: C₂₀H₂₉N₃O₅
• SMILES: O(C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)Cc1ccccc1)C(C)C)C)C
• InChI: InChI=1/C20H29N3O5/c1-12(2)17(19(26)21-13(3)20(27)28-5)23-18(25)16(22-14(4)24)11-15-9-7-6-8-10-15/h6-10,12-13,16-17H,11H2,1-5H3,(H,21,26)(H,22,24)(H,23,25)/t13-,16+,17+/m0/s1

Potential Energy
Epot(MMFF94)=106.803 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.468 g/mol
• logS: -3.41111
• SlogP: 0.55227
• Reactive groups: 0

Topological Properties

• Globularity: 0.119898
• Sterimol/B1: 2.06536
• Sterimol/B2: 3.79952
• Sterimol/B3: 7.01084
• Sterimol/B4: 7.21014
• Sterimol/L: 18.4547

Surface and Volume Properties

• Accessible surface: 690.043
• Positive charged surface: 459.571
• Negative charged surface: 230.472
• Volume: 383
• Hydrophobic surface: 518.409
• Hydrophilic surface: 171.634

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: 0
• Oprea's lead like rule: 1