ANALYTICONDISCOVERY-ZINC03840307

MMsINC code: MMs00027143

• Type: Neutral
• Formula: C₂₀H₁₆ClF₃N₄O₄
• SMILES: Clc1nccc(c1)C(=O)NC1CC2N(CC1)C(=O)N(C2=O)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1/C20H16ClF3N4O4/c21-16-9-11(5-7-25-16)17(29)26-12-6-8-27-15(10-12)18(30)28(19(27)31)13-1-3-14(4-2-13)32-20(22,23)24/h1-5,7,9,12,15H,6,8,10H2,(H,26,29)/t12-,15-/m0/s1

Potential Energy
Epot(MMFF94)=84.4416 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 468.819 g/mol
• logS: -5.22195
• SlogP: 3.7831
• Reactive groups: 0

Topological Properties

• Globularity: 0.0625951
• Sterimol/B1: 2.86476
• Sterimol/B2: 4.768
• Sterimol/B3: 5.12609
• Sterimol/B4: 5.68077
• Sterimol/L: 21.031

Surface and Volume Properties

• Accessible surface: 658.898
• Positive charged surface: 302.757
• Negative charged surface: 356.141
• Volume: 371.5
• Hydrophobic surface: 424.641
• Hydrophilic surface: 234.257

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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