CHEMBRIDGE-ZINC02353410

MMsINC code: MMs00708002

• Type: Neutral
• Formula: C₁₈H₂₃F₃N₂O₃
• SMILES: FC(F)(F)C(NC(=O)NC1CCCCC1)(C(OCC)=O)c1ccccc1
• InChI: InChI=1/C18H23F3N2O3/c1-2-26-15(24)17(18(19,20)21,13-9-5-3-6-10-13)23-16(25)22-14-11-7-4-8-12-14/h3,5-6,9-10,14H,2,4,7-8,11-12H2,1H3,(H2,22,23,25)/t17-/m1/s1

Potential Energy
Epot(MMFF94)=62.6085 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.387 g/mol
• logS: -4.66174
• SlogP: 4.3706
• Reactive groups: 1

Topological Properties

• Globularity: 0.139072
• Sterimol/B1: 2.20677
• Sterimol/B2: 2.76097
• Sterimol/B3: 5.16609
• Sterimol/B4: 10.8898
• Sterimol/L: 13.8417

Surface and Volume Properties

• Accessible surface: 593.743
• Positive charged surface: 366.565
• Negative charged surface: 227.178
• Volume: 332.75
• Hydrophobic surface: 435.516
• Hydrophilic surface: 158.227

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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