PUBCHEM-ZINC05948820

MMsINC code: MMs03456771

• Type: Neutral
• Formula: C₂₀H₁₈ClN₃O₄
• SMILES: Clc1ccc(cc1)C(=O)NCC(=O)NC(Cc1c2c([nH]c1)cccc2)C(O)=O
• InChI: InChI=1/C20H18ClN3O4/c21-14-7-5-12(6-8-14)19(26)23-11-18(25)24-17(20(27)28)9-13-10-22-16-4-2-1-3-15(13)16/h1-8,10,17,22H,9,11H2,(H,23,26)(H,24,25)(H,27,28)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=77.62 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 399.834 g/mol
• logS: -4.55298
• SlogP: 2.36317
• Reactive groups: 0

Topological Properties

• Globularity: 0.120457
• Sterimol/B1: 2.52466
• Sterimol/B2: 3.55953
• Sterimol/B3: 6.15171
• Sterimol/B4: 8.03469
• Sterimol/L: 17.6893

Surface and Volume Properties

• Accessible surface: 665.929
• Positive charged surface: 337.273
• Negative charged surface: 324.762
• Volume: 355.375
• Hydrophobic surface: 460.438
• Hydrophilic surface: 205.491

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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