ASINEX-ZINC00084524

MMsINC code: MMs00071995

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=83.581 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: 0.150106
• Sterimol/B1: 2.12473
• Sterimol/B2: 3.62779
• Sterimol/B3: 3.79309
• Sterimol/B4: 11.3155
• Sterimol/L: 12.4953

Surface and Volume Properties

• Accessible surface: 547.005
• Positive charged surface: 373.973
• Negative charged surface: 173.031
• Volume: 283.125
• Hydrophobic surface: 466.946
• Hydrophilic surface: 80.059

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