ANALYTICONDISCOVERY-ZINC04221886

MMsINC code: MMs00030275

• Type: Neutral
• Formula: C₂₄H₂₇F₃N₄O₈
• SMILES: FC(F)(F)Oc1ccc(NC(=O)NC2CC(O)(CC(O)C2O)C(=O)NC(Cc2ccc(O)cc2)C(=O)N)cc1
• InChI: InChI=1/C24H27F3N4O8/c25-24(26,27)39-15-7-3-13(4-8-15)29-22(37)31-17-10-23(38,11-18(33)19(17)34)21(36)30-16(20(28)35)9-12-1-5-14(32)6-2-12/h1-8,16-19,32-34,38H,9-11H2,(H2,28,35)(H,30,36)(H2,29,31,37)/t16-,17-,18+,19+,23-/m0/s1

Potential Energy
Epot(MMFF94)=131.666 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 556.494 g/mol
• logS: -4.48083
• SlogP: 0.66027
• Reactive groups: 0

Topological Properties

• Globularity: 0.0525144
• Sterimol/B1: 2.87273
• Sterimol/B2: 4.70902
• Sterimol/B3: 5.68659
• Sterimol/B4: 7.47434
• Sterimol/L: 22.3414

Surface and Volume Properties

• Accessible surface: 801.708
• Positive charged surface: 455.656
• Negative charged surface: 346.052
• Volume: 460.75
• Hydrophobic surface: 360.367
• Hydrophilic surface: 441.341

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0