IBS-ZINC02426946

MMsINC code: MMs01860452

• Type: Neutral
• Formula: C₂₀H₂₁N₃O₅
• SMILES: O=C\1N(CCC=2CCCCC=2)C(=O)NC(=O)/C/1=C/Nc1ccccc1C(O)=O
• InChI: InChI=1/C20H21N3O5/c24-17-15(12-21-16-9-5-4-8-14(16)19(26)27)18(25)23(20(28)22-17)11-10-13-6-2-1-3-7-13/h4-6,8-9,12,21H,1-3,7,10-11H2,(H,26,27)(H,22,24,28)/b15-12-

Potential Energy
Epot(MMFF94)=34.4074 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 383.404 g/mol
• logS: -4.23151
• SlogP: 2.6495
• Reactive groups: 0

Topological Properties

• Globularity: 0.0228314
• Sterimol/B1: 2.66708
• Sterimol/B2: 3.17998
• Sterimol/B3: 4.30085
• Sterimol/B4: 7.67344
• Sterimol/L: 17.8939

Surface and Volume Properties

• Accessible surface: 637.423
• Positive charged surface: 404.519
• Negative charged surface: 232.905
• Volume: 348.5
• Hydrophobic surface: 411.466
• Hydrophilic surface: 225.957

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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