PUBCHEM-ZINC03875330

MMsINC code: MMs03082963

• Type: Neutral
• Formula: C₂₂H₃₀FN₃O₇
• SMILES: FCC(=O)C(NC(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)C(C)C)C)CC(OC)=O
• InChI: InChI=1/C22H30FN3O7/c1-13(2)19(26-22(31)33-12-15-8-6-5-7-9-15)21(30)24-14(3)20(29)25-16(17(27)11-23)10-18(28)32-4/h5-9,13-14,16,19H,10-12H2,1-4H3,(H,24,30)(H,25,29)(H,26,31)/t14-,16+,19-/m1/s1

Potential Energy
Epot(MMFF94)=78.7121 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.494 g/mol
• logS: -3.95606
• SlogP: 1.295
• Reactive groups: 1

Topological Properties

• Globularity: 0.0351504
• Sterimol/B1: 2.57386
• Sterimol/B2: 2.76859
• Sterimol/B3: 4.80945
• Sterimol/B4: 9.10751
• Sterimol/L: 21.4366

Surface and Volume Properties

• Accessible surface: 797.05
• Positive charged surface: 509.436
• Negative charged surface: 287.614
• Volume: 434.125
• Hydrophobic surface: 527.142
• Hydrophilic surface: 269.908

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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: 0