PUBCHEM-ZINC03875310

MMsINC code: MMs03082953

• Type: Neutral
• Formula: C₂₁H₂₇F₂N₃O₈
• SMILES: FC(F)OC(=O)C(NC(=O)C(NC(=O)C(NC(OCc1ccccc1)=O)C(C)C)C)CC(O)=O
• InChI: InChI=1/C21H27F2N3O8/c1-11(2)16(26-21(32)33-10-13-7-5-4-6-8-13)18(30)24-12(3)17(29)25-14(9-15(27)28)19(31)34-20(22)23/h4-8,11-12,14,16,20H,9-10H2,1-3H3,(H,24,30)(H,25,29)(H,26,32)(H,27,28)/t12-,14+,16-/m1/s1

Potential Energy
Epot(MMFF94)=59.9054 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 487.456 g/mol
• logS: -3.38073
• SlogP: 1.8537
• Reactive groups: 0

Topological Properties

• Globularity: 0.0358114
• Sterimol/B1: 2.57616
• Sterimol/B2: 2.87578
• Sterimol/B3: 4.78635
• Sterimol/B4: 8.61296
• Sterimol/L: 22.1674

Surface and Volume Properties

• Accessible surface: 788.665
• Positive charged surface: 459.894
• Negative charged surface: 328.771
• Volume: 426.25
• Hydrophobic surface: 434.464
• Hydrophilic surface: 354.201

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 0