PUBCHEM-ZINC03872025

MMsINC code: MMs03080912

• Type: Neutral
• Formula: C₂₇H₃₉N₅O₅
• SMILES: O=C1NC(C(C)C)C(=O)N2C(CCC2)C(=O)NC(CCCCNC(=O)C)C(=O)NC1Cc1ccccc1
• InChI: InChI=1/C27H39N5O5/c1-17(2)23-27(37)32-15-9-13-22(32)26(36)29-20(12-7-8-14-28-18(3)33)24(34)30-21(25(35)31-23)16-19-10-5-4-6-11-19/h4-6,10-11,17,20-23H,7-9,12-16H2,1-3H3,(H,28,33)(H,29,36)(H,30,34)(H,31,35)/t20-,21-,22-,23-/m1/s1

Potential Energy
Epot(MMFF94)=282.437 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.639 g/mol
• logS: -4.22141
• SlogP: 0.65047
• Reactive groups: 0

Topological Properties

• Globularity: 0.135131
• Sterimol/B1: 2.314
• Sterimol/B2: 6.37529
• Sterimol/B3: 7.19121
• Sterimol/B4: 9.01597
• Sterimol/L: 17.7294

Surface and Volume Properties

• Accessible surface: 788.223
• Positive charged surface: 533.197
• Negative charged surface: 255.026
• Volume: 487.625
• Hydrophobic surface: 606.353
• Hydrophilic surface: 181.87

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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: 1
• Oprea's lead like rule: 0