AURORAFEINCHEMIE-ZINC05347583

MMsINC code: MMs00474441

• Type: Neutral
• Formula: C₂₀H₂₂FN₃O₅
• SMILES: Fc1cc2c(NC(=O)C23NC(C2C3C(=O)N(C(C)(C)C)C2=O)CCC(O)=O)cc1
• InChI: InChI=1/C20H22FN3O5/c1-19(2,3)24-16(27)14-12(6-7-13(25)26)23-20(15(14)17(24)28)10-8-9(21)4-5-11(10)22-18(20)29/h4-5,8,12,14-15,23H,6-7H2,1-3H3,(H,22,29)(H,25,26)/t12-,14-,15+,20-/m1/s1

Potential Energy
Epot(MMFF94)=112.93 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.41 g/mol
• logS: -3.09698
• SlogP: 1.5209
• Reactive groups: 0

Topological Properties

• Globularity: 0.103495
• Sterimol/B1: 2.04195
• Sterimol/B2: 2.84395
• Sterimol/B3: 4.07768
• Sterimol/B4: 10.5978
• Sterimol/L: 14.4721

Surface and Volume Properties

• Accessible surface: 577.492
• Positive charged surface: 350.41
• Negative charged surface: 227.082
• Volume: 348.5
• Hydrophobic surface: 331.802
• Hydrophilic surface: 245.69

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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