IBS-ZINC02271842

MMsINC code: MMs01820417

• Type: Neutral
• Formula: C₂₂H₂₃FN₂O₄
• SMILES: Fc1ccc(cc1)\C=C(/NC(=O)c1ccccc1)\C(=O)NCCCCCC(O)=O
• InChI: InChI=1/C22H23FN2O4/c23-18-12-10-16(11-13-18)15-19(25-21(28)17-7-3-1-4-8-17)22(29)24-14-6-2-5-9-20(26)27/h1,3-4,7-8,10-13,15H,2,5-6,9,14H2,(H,24,29)(H,25,28)(H,26,27)/b19-15+

Potential Energy
Epot(MMFF94)=87.1858 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.434 g/mol
• logS: -4.8209
• SlogP: 3.3578
• Reactive groups: 0

Topological Properties

• Globularity: 0.053222
• Sterimol/B1: 3.09324
• Sterimol/B2: 3.38314
• Sterimol/B3: 4.04263
• Sterimol/B4: 10.4303
• Sterimol/L: 19.3403

Surface and Volume Properties

• Accessible surface: 697.459
• Positive charged surface: 412.94
• Negative charged surface: 284.519
• Volume: 374.625
• Hydrophobic surface: 540.243
• Hydrophilic surface: 157.216

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