PUBCHEM-ZINC04164050

MMsINC code: MMs03095313

• Type: Neutral
• Formula: C₂₄H₂₀FN₅O₅
• SMILES: FC1C(O)C(OC1COC(=O)c1ccccc1)n1c2ncnc(NC(=O)c3ccccc3)c2nc1
• InChI: InChI=1/C24H20FN5O5/c25-17-16(11-34-24(33)15-9-5-2-6-10-15)35-23(19(17)31)30-13-28-18-20(26-12-27-21(18)30)29-22(32)14-7-3-1-4-8-14/h1-10,12-13,16-17,19,23,31H,11H2,(H,26,27,29,32)/t16-,17+,19-,23-/m0/s1

Potential Energy
Epot(MMFF94)=126.813 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 477.452 g/mol
• logS: -6.11663
• SlogP: 3.0474
• Reactive groups: 0

Topological Properties

• Globularity: 0.0473144
• Sterimol/B1: 2.98483
• Sterimol/B2: 3.01632
• Sterimol/B3: 5.24455
• Sterimol/B4: 9.28099
• Sterimol/L: 22.27

Surface and Volume Properties

• Accessible surface: 772.654
• Positive charged surface: 476.319
• Negative charged surface: 296.335
• Volume: 417.5
• Hydrophobic surface: 534.39
• Hydrophilic surface: 238.264

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 7
• 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: 0