PUBCHEM-ZINC00627287

MMsINC code: MMs02715443

• Type: Neutral
• Formula: C₂₁H₂₀F₂N₂O₄
• SMILES: Fc1cc(F)ccc1NC(=O)c1ccccc1NC(=O)C1CCCCC1C(O)=O
• InChI: InChI=1/C21H20F2N2O4/c22-12-9-10-18(16(23)11-12)25-20(27)15-7-3-4-8-17(15)24-19(26)13-5-1-2-6-14(13)21(28)29/h3-4,7-11,13-14H,1-2,5-6H2,(H,24,26)(H,25,27)(H,28,29)/t13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=86.7286 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.397 g/mol
• logS: -5.23854
• SlogP: 4.0466
• Reactive groups: 0

Topological Properties

• Globularity: 0.0935515
• Sterimol/B1: 2.48111
• Sterimol/B2: 3.91923
• Sterimol/B3: 5.12258
• Sterimol/B4: 10.0442
• Sterimol/L: 16.129

Surface and Volume Properties

• Accessible surface: 638.649
• Positive charged surface: 372.276
• Negative charged surface: 266.373
• Volume: 349.75
• Hydrophobic surface: 523.032
• Hydrophilic surface: 115.617

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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