ASINEX-ZINC04245165

MMsINC code: MMs00321504

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=91.4995 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: 0.0767483
• Sterimol/B1: 3.2409
• Sterimol/B2: 3.35661
• Sterimol/B3: 4.03523
• Sterimol/B4: 5.16259
• Sterimol/L: 14.4338

Surface and Volume Properties

• Accessible surface: 476.863
• Positive charged surface: 316.289
• Negative charged surface: 160.573
• Volume: 251.375
• Hydrophobic surface: 309.252
• Hydrophilic surface: 167.611

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