NCID-ZINC05707444

MMsINC code: MMs02488300

• Type: Neutral
• Formula: C₂₁H₃₁N₃O₆
• SMILES: O(Cc1ccccc1)C(=O)C(NC(=O)C(NC(=O)C(NC(OC(C)(C)C)=O)C)C)C
• InChI: InChI=1/C21H31N3O6/c1-13(22-18(26)14(2)24-20(28)30-21(4,5)6)17(25)23-15(3)19(27)29-12-16-10-8-7-9-11-16/h7-11,13-15H,12H2,1-6H3,(H,22,26)(H,23,25)(H,24,28)/t13-,14+,15+/m0/s1

Potential Energy
Epot(MMFF94)=79.5055 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.494 g/mol
• logS: -4.3244
• SlogP: 1.9188
• Reactive groups: 0

Topological Properties

• Globularity: 0.0295192
• Sterimol/B1: 2.0982
• Sterimol/B2: 2.53711
• Sterimol/B3: 4.50632
• Sterimol/B4: 7.93241
• Sterimol/L: 24.3921

Surface and Volume Properties

• Accessible surface: 780.674
• Positive charged surface: 498.33
• Negative charged surface: 282.344
• Volume: 413.375
• Hydrophobic surface: 522.681
• Hydrophilic surface: 257.993

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