NCID-ZINC05500331

MMsINC code: MMs02468541

• Type: Neutral
• Formula: C₃₁H₂₈F₃N₅O₅
• SMILES: FC(F)(F)c1cc(N)c2nc(Nc3ccc(cc3)C(=O)N3CCC(CC3C(OC)=O)C(OC)=O)c(nc2c1)-c1ccccc1
• InChI: InChI=1/C31H28F3N5O5/c1-43-29(41)19-12-13-39(24(14-19)30(42)44-2)28(40)18-8-10-21(11-9-18)36-27-25(17-6-4-3-5-7-17)37-23-16-20(31(32,33)34)15-22(35)26(23)38-27/h3-11,15-16,19,24H,12-14,35H2,1-2H3,(H,36,38)/t19-,24+/m1/s1

Potential Energy
Epot(MMFF94)=330.924 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 607.589 g/mol
• logS: -6.95361
• SlogP: 5.5197
• Reactive groups: 0

Topological Properties

• Globularity: 0.0296325
• Sterimol/B1: 2.551
• Sterimol/B2: 3.24221
• Sterimol/B3: 4.33809
• Sterimol/B4: 11.3605
• Sterimol/L: 18.7057

Surface and Volume Properties

• Accessible surface: 883.051
• Positive charged surface: 530.508
• Negative charged surface: 349.086
• Volume: 523.125
• Hydrophobic surface: 628.295
• Hydrophilic surface: 254.756

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0