IBS-ZINC04844065

MMsINC code: MMs01900940

• Type: Neutral
• Formula: C₂₀H₁₉FN₂O₄
• SMILES: Fc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(=O)NCCCC(O)=O
• InChI: InChI=1/C20H19FN2O4/c21-16-10-8-14(9-11-16)13-17(20(27)22-12-4-7-18(24)25)23-19(26)15-5-2-1-3-6-15/h1-3,5-6,8-11,13H,4,7,12H2,(H,22,27)(H,23,26)(H,24,25)/b17-13-

Potential Energy
Epot(MMFF94)=103.825 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 370.38 g/mol
• logS: -4.41736
• SlogP: 2.5776
• Reactive groups: 0

Topological Properties

• Globularity: 0.0324465
• Sterimol/B1: 2.73304
• Sterimol/B2: 3.14108
• Sterimol/B3: 3.41963
• Sterimol/B4: 9.84093
• Sterimol/L: 18.7943

Surface and Volume Properties

• Accessible surface: 637.044
• Positive charged surface: 350.989
• Negative charged surface: 286.054
• Volume: 340.5
• Hydrophobic surface: 471.295
• Hydrophilic surface: 165.749

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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