CHEMBLOCK-ZINC04742769

MMsINC code: MMs00575515

• 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)=91.7151 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: 0.0984333
• Sterimol/B1: 2.4038
• Sterimol/B2: 2.8923
• Sterimol/B3: 4.59322
• Sterimol/B4: 10.9371
• Sterimol/L: 16.9361

Surface and Volume Properties

• Accessible surface: 684.706
• Positive charged surface: 405.3
• Negative charged surface: 279.406
• Volume: 381.125
• Hydrophobic surface: 476.159
• Hydrophilic surface: 208.547

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