PUBCHEM-ZINC05978787

MMsINC code: MMs03474108

• Type: Neutral
• Formula: C₁₉H₂₁F₃N₂O₅
• SMILES: FC(F)(F)c1cc(ccc1)C1NC(C2C1C(=O)N(CCOCCC)C2=O)C(O)=O
• InChI: InChI=1/C19H21F3N2O5/c1-2-7-29-8-6-24-16(25)12-13(17(24)26)15(18(27)28)23-14(12)10-4-3-5-11(9-10)19(20,21)22/h3-5,9,12-15,23H,2,6-8H2,1H3,(H,27,28)/t12-,13-,14+,15+/m1/s1

Potential Energy
Epot(MMFF94)=85.8997 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.38 g/mol
• logS: -3.11392
• SlogP: 2.2377
• Reactive groups: 0

Topological Properties

• Globularity: 0.188639
• Sterimol/B1: 2.41449
• Sterimol/B2: 4.51459
• Sterimol/B3: 6.19238
• Sterimol/B4: 6.76607
• Sterimol/L: 16.2145

Surface and Volume Properties

• Accessible surface: 630.616
• Positive charged surface: 363.744
• Negative charged surface: 266.872
• Volume: 349.125
• Hydrophobic surface: 358.361
• Hydrophilic surface: 272.255

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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