ASINEX-ZINC03105110

MMsINC code: MMs00286059

• Type: Neutral
• Formula: C₁₆H₁₆F₃N₃O₃
• SMILES: FC(F)(F)C1(NC(=O)N(C(C)c2ccccc2)C1=O)NC(=O)C1CC1
• InChI: InChI=1/C16H16F3N3O3/c1-9(10-5-3-2-4-6-10)22-13(24)15(16(17,18)19,21-14(22)25)20-12(23)11-7-8-11/h2-6,9,11H,7-8H2,1H3,(H,20,23)(H,21,25)/t9-,15-/m1/s1

Potential Energy
Epot(MMFF94)=72.9127 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 355.316 g/mol
• logS: -3.74998
• SlogP: 2.5996
• Reactive groups: 1

Topological Properties

• Globularity: 0.0750477
• Sterimol/B1: 2.07159
• Sterimol/B2: 3.62619
• Sterimol/B3: 3.86539
• Sterimol/B4: 6.88626
• Sterimol/L: 16.1339

Surface and Volume Properties

• Accessible surface: 546.802
• Positive charged surface: 282.089
• Negative charged surface: 264.714
• Volume: 296.5
• Hydrophobic surface: 312.741
• Hydrophilic surface: 234.061

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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