PUBCHEM-ZINC06417072

MMsINC code: MMs03718140

• 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)=77.4498 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: 0.166463
• Sterimol/B1: 2.9599
• Sterimol/B2: 3.89653
• Sterimol/B3: 4.92246
• Sterimol/B4: 5.70638
• Sterimol/L: 14.0696

Surface and Volume Properties

• Accessible surface: 503.06
• Positive charged surface: 284.726
• Negative charged surface: 218.334
• Volume: 273.125
• Hydrophobic surface: 271.587
• Hydrophilic surface: 231.473

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