CHEMSTAR-ZINC04508946

MMsINC code: MMs01113686

• Type: Neutral
• Formula: C₂₀H₁₉NO₅
• SMILES: OC(=O)C1C(C(C(=O)NCC(O)=O)C1c1ccccc1)c1ccccc1
• InChI: InChI=1/C20H19NO5/c22-14(23)11-21-19(24)17-15(12-7-3-1-4-8-12)18(20(25)26)16(17)13-9-5-2-6-10-13/h1-10,15-18H,11H2,(H,21,24)(H,22,23)(H,25,26)/t15-,16-,17-,18+/m0/s1

Potential Energy
Epot(MMFF94)=101.451 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.374 g/mol
• logS: -2.82445
• SlogP: 2.0854
• Reactive groups: 0

Topological Properties

• Globularity: 0.183442
• Sterimol/B1: 3.77908
• Sterimol/B2: 4.12838
• Sterimol/B3: 4.36661
• Sterimol/B4: 7.52055
• Sterimol/L: 14.1786

Surface and Volume Properties

• Accessible surface: 579.106
• Positive charged surface: 315.639
• Negative charged surface: 229.77
• Volume: 325.375
• Hydrophobic surface: 370.055
• Hydrophilic surface: 209.051

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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