PUBCHEM-ZINC02047030

MMsINC code: MMs02865232

• Type: Neutral
• Formula: C₁₈H₂₅F₃N₂O₄
• SMILES: FC(F)(F)C(O)(O)C(NC(=O)C(NC(=O)C)CC(C)C)Cc1ccccc1
• InChI: InChI=1/C18H25F3N2O4/c1-11(2)9-14(22-12(3)24)16(25)23-15(17(26,27)18(19,20)21)10-13-7-5-4-6-8-13/h4-8,11,14-15,26-27H,9-10H2,1-3H3,(H,22,24)(H,23,25)/t14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=128.613 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 390.402 g/mol
• logS: -4.0657
• SlogP: 1.92777
• Reactive groups: 0

Topological Properties

• Globularity: 0.256423
• Sterimol/B1: 2.33659
• Sterimol/B2: 5.35099
• Sterimol/B3: 6.85281
• Sterimol/B4: 7.46811
• Sterimol/L: 13.2651

Surface and Volume Properties

• Accessible surface: 607.348
• Positive charged surface: 350.934
• Negative charged surface: 256.414
• Volume: 346.5
• Hydrophobic surface: 388.447
• Hydrophilic surface: 218.901

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