ASINEX-ZINC00363057

MMsINC code: MMs00124521

• Type: Neutral
• Formula: C₁₃H₁₇NO₂
• SMILES: O=C(Nc1ccccc1)\C=C(/O)\C(C)(C)C
• InChI: InChI=1/C13H17NO2/c1-13(2,3)11(15)9-12(16)14-10-7-5-4-6-8-10/h4-9,15H,1-3H3,(H,14,16)/b11-9-

Potential Energy
Epot(MMFF94)=53.8787 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 219.284 g/mol
• logS: -2.37954
• SlogP: 3.1131
• Reactive groups: 0

Topological Properties

• Globularity: 0.0519411
• Sterimol/B1: 2.41871
• Sterimol/B2: 2.96939
• Sterimol/B3: 4.02911
• Sterimol/B4: 5.32515
• Sterimol/L: 14.5643

Surface and Volume Properties

• Accessible surface: 453.457
• Positive charged surface: 280.924
• Negative charged surface: 172.532
• Volume: 226.625
• Hydrophobic surface: 337.88
• Hydrophilic surface: 115.577

Pharmacophoric Properties

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