PUBCHEM-ZINC05854900

MMsINC code: MMs03419058

• Type: Ionized
• Formula: C₂₀H₁₉N₂O₅-
• SMILES: O=C1N(CCC1c1cc([nH]c1C(=O)\C=C(/O)\C)C(=O)[O-])Cc1ccccc1
• InChI: InChI=1/C20H20N2O5/c1-12(23)9-17(24)18-15(10-16(21-18)20(26)27)14-7-8-22(19(14)25)11-13-5-3-2-4-6-13/h2-6,9-10,14,21,23H,7-8,11H2,1H3,(H,26,27)/p-1/b12-9-/t14-/m0/s1

Potential Energy
Epot(MMFF94)=50.5126 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.381 g/mol
• logS: -2.95064
• SlogP: 1.8052
• Reactive groups: 1

Topological Properties

• Globularity: 0.0875106
• Sterimol/B1: 2.49362
• Sterimol/B2: 3.60977
• Sterimol/B3: 4.49152
• Sterimol/B4: 9.82571
• Sterimol/L: 16.4603

Surface and Volume Properties

• Accessible surface: 628.069
• Positive charged surface: 350.36
• Negative charged surface: 277.709
• Volume: 342
• Hydrophobic surface: 412.18
• Hydrophilic surface: 215.889

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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