ENAMINE-ZINC06356336

MMsINC code: MMs01662228

• Type: Neutral
• Formula: C₂₁H₂₁F₃N₂O₃
• SMILES: FC(F)(F)C1(O)NC(=O)NC(C1C(=O)c1ccc(cc1)C)c1ccc(cc1)CC
• InChI: InChI=1/C21H21F3N2O3/c1-3-13-6-10-14(11-7-13)17-16(18(27)15-8-4-12(2)5-9-15)20(29,21(22,23)24)26-19(28)25-17/h4-11,16-17,29H,3H2,1-2H3,(H2,25,26,28)/t16-,17-,20+/m1/s1

Potential Energy
Epot(MMFF94)=69.6136 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.404 g/mol
• logS: -5.77627
• SlogP: 4.17669
• Reactive groups: 0

Topological Properties

• Globularity: 0.185489
• Sterimol/B1: 3.4892
• Sterimol/B2: 3.82075
• Sterimol/B3: 3.99997
• Sterimol/B4: 8.02057
• Sterimol/L: 13.8454

Surface and Volume Properties

• Accessible surface: 588.758
• Positive charged surface: 331.867
• Negative charged surface: 256.891
• Volume: 355
• Hydrophobic surface: 367.535
• Hydrophilic surface: 221.223

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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