PUBCHEM-ZINC06415589

MMsINC code: MMs03716628

• Type: Neutral
• Formula: C₁₆H₁₆N₂O₄
• SMILES: O=C1NC(=O)C2C1C(NC2\C=C\c1ccccc1)(C(O)=O)C
• InChI: InChI=1/C16H16N2O4/c1-16(15(21)22)12-11(13(19)17-14(12)20)10(18-16)8-7-9-5-3-2-4-6-9/h2-8,10-12,18H,1H3,(H,21,22)(H,17,19,20)/b8-7+/t10-,11+,12+,16+/m0/s1

Potential Energy
Epot(MMFF94)=80.3151 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 300.314 g/mol
• logS: -2.32477
• SlogP: 0.4037
• Reactive groups: 0

Topological Properties

• Globularity: 0.172616
• Sterimol/B1: 2.43968
• Sterimol/B2: 2.83042
• Sterimol/B3: 5.10574
• Sterimol/B4: 6.64472
• Sterimol/L: 14.4836

Surface and Volume Properties

• Accessible surface: 507.791
• Positive charged surface: 285.022
• Negative charged surface: 222.769
• Volume: 271.25
• Hydrophobic surface: 280.212
• Hydrophilic surface: 227.579

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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