CHEMDIV-ZINC05199801

MMsINC code: MMs00995118

• Type: Neutral
• Formula: C₂₁H₂₄N₂O₄
• SMILES: OC(=O)C(NC(=O)c1ccccc1NC(=O)c1ccc(cc1)C)C(CC)C
• InChI: InChI=1/C21H24N2O4/c1-4-14(3)18(21(26)27)23-20(25)16-7-5-6-8-17(16)22-19(24)15-11-9-13(2)10-12-15/h5-12,14,18H,4H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)/t14-,18-/m0/s1

Potential Energy
Epot(MMFF94)=106.506 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.433 g/mol
• logS: -5.21673
• SlogP: 3.47642
• Reactive groups: 0

Topological Properties

• Globularity: 0.0496984
• Sterimol/B1: 2.48554
• Sterimol/B2: 3.35479
• Sterimol/B3: 5.09445
• Sterimol/B4: 9.55546
• Sterimol/L: 16.8934

Surface and Volume Properties

• Accessible surface: 644.073
• Positive charged surface: 387.875
• Negative charged surface: 256.198
• Volume: 356.875
• Hydrophobic surface: 482.745
• Hydrophilic surface: 161.328

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