ASINEX-ZINC04245168

MMsINC code: MMs00321510

• Type: Neutral
• Formula: C₁₅H₁₆N₂O₃
• SMILES: OC(=O)C1Nc2c(cc(NC(=O)C)cc2)C2C1CC=C2
• InChI: InChI=1/C15H16N2O3/c1-8(18)16-9-5-6-13-12(7-9)10-3-2-4-11(10)14(17-13)15(19)20/h2-3,5-7,10-11,14,17H,4H2,1H3,(H,16,18)(H,19,20)/t10-,11+,14+/m0/s1

Potential Energy
Epot(MMFF94)=74.9496 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 272.304 g/mol
• logS: -2.05797
• SlogP: 2.1834
• Reactive groups: 0

Topological Properties

• Globularity: 0.0996235
• Sterimol/B1: 3.0889
• Sterimol/B2: 3.82758
• Sterimol/B3: 4.17161
• Sterimol/B4: 5.06296
• Sterimol/L: 14.4

Surface and Volume Properties

• Accessible surface: 483.784
• Positive charged surface: 310.371
• Negative charged surface: 173.413
• Volume: 253.25
• Hydrophobic surface: 294.74
• Hydrophilic surface: 189.044

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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