CHEMBLOCK-ZINC04742773

MMsINC code: MMs00575517

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=91.8198 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: 0.108402
• Sterimol/B1: 2.19447
• Sterimol/B2: 3.19795
• Sterimol/B3: 4.35492
• Sterimol/B4: 11.5043
• Sterimol/L: 16.6633

Surface and Volume Properties

• Accessible surface: 690.007
• Positive charged surface: 409.892
• Negative charged surface: 280.114
• Volume: 381.125
• Hydrophobic surface: 481.964
• Hydrophilic surface: 208.043

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