CHEMBLOCK-ZINC04742766

MMsINC code: MMs00575513

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₄
• SMILES: OC(=O)C(NC(=O)C(NC(=O)c1ccccc1)Cc1ccc(cc1)C(C)C)C
• InChI: InChI=1/C22H26N2O4/c1-14(2)17-11-9-16(10-12-17)13-19(21(26)23-15(3)22(27)28)24-20(25)18-7-5-4-6-8-18/h4-12,14-15,19H,13H2,1-3H3,(H,23,26)(H,24,25)(H,27,28)/t15-,19-/m0/s1

Potential Energy
Epot(MMFF94)=91.6129 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.46 g/mol
• logS: -5.36036
• SlogP: 2.74037
• Reactive groups: 0

Topological Properties

• Globularity: 0.0986368
• Sterimol/B1: 2.39589
• Sterimol/B2: 3.48147
• Sterimol/B3: 4.02183
• Sterimol/B4: 11.3929
• Sterimol/L: 16.5679

Surface and Volume Properties

• Accessible surface: 689.095
• Positive charged surface: 410.683
• Negative charged surface: 278.412
• Volume: 380.5
• Hydrophobic surface: 484.068
• Hydrophilic surface: 205.027

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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