PUBCHEM-ZINC06415593

MMsINC code: MMs03716634

• 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)=95.859 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: 0.151536
• Sterimol/B1: 2.25704
• Sterimol/B2: 3.67397
• Sterimol/B3: 5.10099
• Sterimol/B4: 5.81356
• Sterimol/L: 13.2524

Surface and Volume Properties

• Accessible surface: 491.46
• Positive charged surface: 283.919
• Negative charged surface: 207.541
• Volume: 269.75
• Hydrophobic surface: 272.998
• Hydrophilic surface: 218.462

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