ASINEX-ZINC00084534

MMsINC code: MMs00072000

• Type: Neutral
• Formula: C₁₆H₂₀N₂O₃
• SMILES: O1CCCC1CNC(=O)/C(/NC(=O)C)=C/c1ccccc1
• InChI: InChI=1/C16H20N2O3/c1-12(19)18-15(10-13-6-3-2-4-7-13)16(20)17-11-14-8-5-9-21-14/h2-4,6-7,10,14H,5,8-9,11H2,1H3,(H,17,20)(H,18,19)/b15-10+/t14-/m0/s1

Potential Energy
Epot(MMFF94)=83.6106 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 288.347 g/mol
• logS: -2.97733
• SlogP: 1.4588
• Reactive groups: 0

Topological Properties

• Globularity: 0.127222
• Sterimol/B1: 2.5276
• Sterimol/B2: 3.4631
• Sterimol/B3: 4.12823
• Sterimol/B4: 9.17256
• Sterimol/L: 13.537

Surface and Volume Properties

• Accessible surface: 535.903
• Positive charged surface: 374.949
• Negative charged surface: 160.954
• Volume: 283.625
• Hydrophobic surface: 462.125
• Hydrophilic surface: 73.778

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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