PUBCHEM-ZINC02979485

MMsINC code: MMs02972513

• Type: Ionized
• Formula: C₂₀H₁₉N₂O₅-
• SMILES: O(C)c1ccc(cc1)C(=O)N\C(=C\c1ccccc1)\C(=O)NC(C(=O)[O-])C
• InChI: InChI=1/C20H20N2O5/c1-13(20(25)26)21-19(24)17(12-14-6-4-3-5-7-14)22-18(23)15-8-10-16(27-2)11-9-15/h3-13H,1-2H3,(H,21,24)(H,22,23)(H,25,26)/p-1/b17-12-/t13-/m0/s1

Potential Energy
Epot(MMFF94)=92.245 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.381 g/mol
• logS: -4.67673
• SlogP: 0.7207
• Reactive groups: 0

Topological Properties

• Globularity: 0.077416
• Sterimol/B1: 2.10988
• Sterimol/B2: 3.75357
• Sterimol/B3: 4.20829
• Sterimol/B4: 10.2118
• Sterimol/L: 18.0005

Surface and Volume Properties

• Accessible surface: 652.056
• Positive charged surface: 380.255
• Negative charged surface: 271.801
• Volume: 346.5
• Hydrophobic surface: 486.75
• Hydrophilic surface: 165.306

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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