ANALYTICONDISCOVERY-ZINC04236410

MMsINC code: MMs00032238

• Type: Ionized
• Formula: C₁₉H₂₂N₃O₅-
• SMILES: O=C1Nc2c(cccc2)C(=O)N2C1CN(CC2)C(=O)CC(CC(=O)[O-])(C)C
• InChI: InChI=1/C19H23N3O5/c1-19(2,10-16(24)25)9-15(23)21-7-8-22-14(11-21)17(26)20-13-6-4-3-5-12(13)18(22)27/h3-6,14H,7-11H2,1-2H3,(H,20,26)(H,24,25)/p-1/t14-/m0/s1

Potential Energy
Epot(MMFF94)=100.099 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.401 g/mol
• logS: -3.24371
• SlogP: -0.152
• Reactive groups: 0

Topological Properties

• Globularity: 0.0519501
• Sterimol/B1: 2.489
• Sterimol/B2: 2.51178
• Sterimol/B3: 4.7165
• Sterimol/B4: 5.83236
• Sterimol/L: 18.6716

Surface and Volume Properties

• Accessible surface: 597.246
• Positive charged surface: 370.894
• Negative charged surface: 226.351
• Volume: 344.75
• Hydrophobic surface: 376.747
• Hydrophilic surface: 220.499

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 2
• 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